chempirical

5-[[[(2S)-2-Amino-3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-1-oxopropyl][(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid

C32H35N5O5CAS 864821-90-9569.66 g/mol

Open in Covalent MOL file
ONOH2NNH2ONNHOHO
AmideCarboxylic acidEtherPrimary amine

Properties

Molecular formula
C32H35N5O5
Molar mass
569.66 g/mol
Exact mass
569.2638 Da
logP
4.16Crippen estimate
Polar surface area
164.6 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
11
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
864821-90-9
SMILES
COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O
InChIKey
QFNHIDANIVGXPE-FNZWTVRRSA-N
InChI
InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1

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Names and synonyms

6 names
  • Benzoic acid, 5-[[[(2S)-2-amino-3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-1-oxopropyl][(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxy-
  • Benzoic acid, 5-[[[(2S)-2-amino-3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-1-oxopropyl][(1S)-1-(4-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxy-
  • Eluxadoline
  • JNJ 27018966
  • Viberzi
  • Truberzi

Work with 5-[[[(2S)-2-Amino-3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-1-oxopropyl][(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid

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

Daclatasvir1009119-64-533 % similar Daclatasvir dihydrochloride1009119-65-632 % similar Elbasvir1370468-36-231 % similar 4-Methoxy-1,3-benzenedicarboxylic acid2206-43-130 % similar

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

Elsewhere

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