chempirical

N-(1-Oxopentyl)-N-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-L-valine phenylmethyl ester

C31H35N5O3CAS 137863-20-8525.65 g/mol

Open in Covalent MOL file
ONNNNHNOO
AmideEster

Properties

Molecular formula
C31H35N5O3
Molar mass
525.65 g/mol
Exact mass
525.2740 Da
logP
5.82Crippen estimate
Polar surface area
101.1 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
12
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
137863-20-8
SMILES
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)OCc1ccccc1)C(C)C
InChIKey
VXKKFWDUSKMRNO-LJAQVGFWSA-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)/t29-/m0/s1

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Names and synonyms

3 names
  • L-Valine, N-(1-oxopentyl)-N-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, phenylmethyl ester
  • L-Valine, N-(1-oxopentyl)-N-[[2′-(1H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, phenylmethyl ester
  • (S)-Benzyl 2-(N-((2′-(1H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoate

Work with N-(1-Oxopentyl)-N-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-L-valine phenylmethyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

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