2-[[2-(2-methylphenyl)-4-[[2-(methylsulfanylmethyl)-5-(phenylmethyl)pyrrolidin-1-yl]methyl]phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid

Systemtic Name: 2-[[2-(2-methylphenyl)-4-[[2-(methylsulfanylmethyl)-5-(phenylmethyl)pyrrolidin-1-yl]methyl]phenyl]carbonylamino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[[4-[[2-benzyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(o-tolyl)benzoyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[[2-(2-methylphenyl)-4-[[2-[(methylthio)methyl]-5-(phenylmethyl)-1-pyrrolidinyl]methyl]phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[[4-[[2-benzyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[[4-[[2-benzyl-5-[(methylthio)methyl]pyrrolidino]methyl]-2-(o-tolyl)benzoyl]amino]-4-(methylthio)butyric acid Formula: C33H40N2O3S2 MolecularWeight: 576.8123

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=C(C=CC(=C2)CN3C(CCC3CSC)CC4=CC=CC=C4)C(=O)NC(CCSC)C(=O)O

Isomeric SMILES

CC1=CC=CC=C1C2=C(C=CC(=C2)CN3C(CCC3CSC)CC4=CC=CC=C4)C(=O)NC(CCSC)C(=O)O

InChI

InChI=1S/C33H40N2O3S2/c1-23-9-7-8-12-28(23)30-20-25(13-16-29(30)32(36)34-31(33(37)38)17-18-39-2)21-35-26(14-15-27(35)22-40-3)19-24-10-5-4-6-11-24/h4-13,16,20,26-27,31H,14-15,17-19,21-22H2,1-3H3,(H,34,36)(H,37,38)