Consensus flow list

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

fo-507ce4613fef3ed1

Identity

Type
Neutral molecule
CAS
137863-20-8
EC
604-047-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

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

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VXKKFWDUSKMRNO-LJAQVGFWSA-N
InChI2D string chemrof:inchi2d_string 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
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(=O)OCc1ccccc1)C(C)C
IUPAC name chemrof:IUPAC_name (S)-Benzyl 2-(N-((2′-(1H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoate
Molecular formula chemrof:molecular_formula C31H35N5O3
Molecular mass chemrof:molecular_mass 525.653
Monoisotopic mass chemrof:monoisotopic_mass 525.27399
SMILES string chemrof:smiles_string CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(C(=O)OCc1ccccc1)C(C)C

Known URLs

7

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=137863-20-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.114.551 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70160342 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2P0MPU907C enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.195.519C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11283894 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27255284 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ab3e7c06-5db7-4b4f-bd8f-0748b7ccc69e Environmental → Air → Aircraft cruise height EF 3.1 kg 2
ba193642-ef38-401c-b650-8ea8412bb102 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
678a3d32-2f0c-41af-a8de-7b751a498ddc Environmental → Air → Indoor EF 3.1 kg 2
3d2e305a-c2d1-4e5b-9640-37e4ffeeec3a Environmental → Air → Long-term EF 3.1 kg 0
d14970e4-c738-4665-ad6f-0bc211bd1387 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a337e8cb-b7f3-4c37-bb6d-4f1758c95b0c Environmental → Air → Unknown EF 3.1 kg 2
855a30a4-dcc2-4509-869b-f9c067873381 Environmental → Ground → Agricultural EF 3.1 kg 2
3b4b8525-cf42-4d4a-b389-55465dbe82a8 Environmental → Ground → Non-agricultural EF 3.1 kg 2
3ebe6b3e-3d23-48ae-b8b0-cbc6f90366a0 Environmental → Ground → Unknown EF 3.1 kg 2
3b0ebd70-b54d-4652-ab68-3ef2ee884cbb Environmental → Water → Long-term EF 3.1 kg 0
03c5926a-9cd2-4f02-96ce-8cd903e4893e Environmental → Water → Ocean EF 3.1 kg 2
a9933ef0-06a3-4be6-93ec-a6bf60e6158f Environmental → Water → Surface water EF 3.1 kg 2
73b9d222-ee16-4ac6-9e29-3361ee59c77d Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-507ce4613fef3ed1",
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    {
      "@value": "Benzyl (2s)-3-methyl-2-[n-({4-[2-(1h-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoate",
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        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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