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Benzyl (2s)-3-methyl-2-[n-({4-[2-(1h-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoate

UUID 03c5926a-9cd2-4f02-96ce-8cd903e4893e
Flow Object IDfo-507ce4613fef3ed1
Source EF 3.1
Context Environmental → Water → Ocean
CAS Numbers 137863-20-8
EC Numbers 604-047-3
prefLabel
Language Value Provenance
en Benzyl (2s)-3-methyl-2-[n-({4-[2-(1h-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoate
altLabel ⓘ
Language Value Provenance
en (<em>S</em>)-Benzyl 2-(<em>N</em>-((2′-(1<em>H</em>-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoate
en <em>N</em>-(1-Oxopentyl)-<em>N</em>-[[2′-(2<em>H</em>-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-<span class="text-smallcaps">L</span>-valine phenylmethyl ester
en <span class="text-smallcaps">L</span>-Valine, <em>N</em>-(1-oxopentyl)-<em>N</em>-[[2′-(1<em>H</em>-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, phenylmethyl ester
en <span class="text-smallcaps">L</span>-Valine, <em>N</em>-(1-oxopentyl)-<em>N</em>-[[2′-(2<em>H</em>-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, phenylmethyl ester
References
Shared Properties
Predicate Value
InChIKey BITTUFKKSQOTQK-LJAQVGFWSA-N, VXKKFWDUSKMRNO-LJAQVGFWSA-N, VXKKFWDUSKMRNO-UHFFFAOYSA-N
InChI InChI=1S/C31H35N5O3/c1-4-5-15-28(37)36(29(22(2)3)31(38)39-21-24-11-7-6-8-12-24)20-23-16-18-25(19-17-23)26-13-9-10-14-27(26)30-32-34-35-33-30/h6-14,16-19,22,29H,4-5,15,20-21H2,1-3H3,(H,32,33,34,35), InChI=1S/C31H35N5O3/c1-4-5-15-28(37)36(29(22(2)3)31(38)39-21-24-11-7-6-8-12-24)20-23-16-18-25(19-17-23)26-13-9-10-14-27(26)30-32-34-35-33-30/h6-14,16-19,22,29H,4-5,15,20-21H2,1-3H3,(H,32,33,34,35)/t29-/m0/s1, InChI=1S/C31H39N5O3/c1-4-5-15-28(37)36(29(22(2)3)31(38)39-21-24-11-7-6-8-12-24)20-23-16-18-25(19-17-23)26-13-9-10-14-27(26)30-32-34-35-33-30/h6-14,16-19,22,29-30,32-35H,4-5,15,20-21H2,1-3H3/t29-/m0/s1
IUPAC name (2S)-3-methyl-2-[1-oxopentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid (phenylmethyl) ester, (2S)-3-methyl-2-[1-oxopentyl-[[4-[2-(5-tetrazolidinyl)phenyl]phenyl]methyl]amino]butanoic acid (phenylmethyl) ester, (2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]-valeryl-amino]butyric acid benzyl ester, (2S)-3-methyl-2-[[4-[2-(tetrazolidin-5-yl)phenyl]benzyl]-valeryl-amino]butyric acid benzyl ester, (phenylmethyl) (2S)-3-methyl-2-[pentanoyl-[[4-[2-(1,2,3,4-tetrazolidin-5-yl)phenyl]phenyl]methyl]amino]butanoate, (phenylmethyl) (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate, (phenylmethyl) 3-methyl-2-[pentanoyl-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate, 3-methyl-2-[1-oxopentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid (phenylmethyl) ester, 3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]-valeryl-amino]butyric acid benzyl ester, benzyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate, benzyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]amino]butanoate, benzyl 3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
Molecular formula C31H35N5O3, C31H39N5O3
SMILES CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)OCC4=CC=CC=C4, CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)OCC4=CC=CC=C4, CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3NNNN3)C(C(C)C)C(=O)OCC4=CC=CC=C4, CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3NNNN3)[C@@H](C(C)C)C(=O)OCC4=CC=CC=C4

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 03c5926a-9cd2-4f02-96ce-8cd903e4893e benzyl (2s)-3-methyl-2-[n-({4-[2-(1h-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoate

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 benzyl (2s)-3-methyl-2-[n-({4-[2-(1h-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoate Emissions/Emissions to water/Emissions to sea water kg exactMatch —

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 1 — consensus_match group_key=benzyl(2s)-3-methyl-2-[n-({4-[2-(1h-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoate||dimension=Environmental > media=Water > water_body=Ocean; cas=137863-20-8; added Common Chemistry CAS names as altLabel: (<em>S</em>)-Benzyl 2-(<em>N</em>-((2′-(1<em>H</em>-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoate, <em>N</em>-(1-Oxopentyl)-<em>N</em>-[[2′-(2<em>H</em>-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-<span class="text-smallcaps">L</span>-valine phenylmethyl ester, <span class="text-smallcaps">L</span>-Valine, <em>N</em>-(1-oxopentyl)-<em>N</em>-[[2′-(1<em>H</em>-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, phenylmethyl ester, <span class="text-smallcaps">L</span>-Valine, <em>N</em>-(1-oxopentyl)-<em>N</em>-[[2′-(2<em>H</em>-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, phenylmethyl ester; object_uuid=fo-507ce4613fef3ed1
cas_match_labels 1 — consensus_match group_key=benzyl(2s)-3-methyl-2-[n-({4-[2-(1h-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoate||dimension=Environmental > media=Water > water_body=Ocean; group_sources=[]; cas_sources={'137863-20-8': []}; assigned CAS labels from group consensus; object_uuid=fo-507ce4613fef3ed1: {'137863-20-8': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyOcean

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '(<em>S</em>)-Benzyl 2-(<em>N</em>-((2′-(1<em>H</em>-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:137863-20-8', 'https://commonchemistry.cas.org/detail?cas_rn=137863-20-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<em>N</em>-(1-Oxopentyl)-<em>N</em>-[[2′-(2<em>H</em>-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-<span class="text-smallcaps">L</span>-valine phenylmethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:137863-20-8', 'https://commonchemistry.cas.org/detail?cas_rn=137863-20-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<span class="text-smallcaps">L</span>-Valine, <em>N</em>-(1-oxopentyl)-<em>N</em>-[[2′-(1<em>H</em>-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, phenylmethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:137863-20-8', 'https://commonchemistry.cas.org/detail?cas_rn=137863-20-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<span class="text-smallcaps">L</span>-Valine, <em>N</em>-(1-oxopentyl)-<em>N</em>-[[2′-(2<em>H</em>-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, phenylmethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:137863-20-8', 'https://commonchemistry.cas.org/detail?cas_rn=137863-20-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=benzyl(2s)-3-methyl-2-[n-({4-[2-(1h-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoate||dimension=Environmental > media=Water > water_body=Ocean; cas=137863-20-8; added Common Chemistry CAS names as altLabel: (<em>S</em>)-Benzyl 2-(<em>N</em>-((2′-(1<em>H</em>-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoate, <em>N</em>-(1-Oxopentyl)-<em>N</em>-[[2′-(2<em>H</em>-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-<span class="text-smallcaps">L</span>-valine phenylmethyl ester, <span class="text-smallcaps">L</span>-Valine, <em>N</em>-(1-oxopentyl)-<em>N</em>-[[2′-(1<em>H</em>-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, phenylmethyl ester, <span class="text-smallcaps">L</span>-Valine, <em>N</em>-(1-oxopentyl)-<em>N</em>-[[2′-(2<em>H</em>-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, phenylmethyl ester; object_uuid=fo-507ce4613fef3ed1
cas_match_labels None {'137863-20-8': 'exactMatch'} group_key=benzyl(2s)-3-methyl-2-[n-({4-[2-(1h-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoate||dimension=Environmental > media=Water > water_body=Ocean; group_sources=[]; cas_sources={'137863-20-8': []}; assigned CAS labels from group consensus; object_uuid=fo-507ce4613fef3ed1: {'137863-20-8': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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        "(2S)-3-methyl-2-[1-oxopentyl-[[4-[2-(5-tetrazolidinyl)phenyl]phenyl]methyl]amino]butanoic acid (phenylmethyl) ester",
        "(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]-valeryl-amino]butyric acid benzyl ester",
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        "(phenylmethyl) (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate",
        "(phenylmethyl) 3-methyl-2-[pentanoyl-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate",
        "3-methyl-2-[1-oxopentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid (phenylmethyl) ester",
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        "benzyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate",
        "benzyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(tetrazolidin-5-yl)phenyl]phenyl]methyl]amino]butanoate",
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