propan-2-yl 4-methylsulfanyl-2-[[2-(phenylmethyl)-5-[(4-sulfanylpyrrolidin-2-yl)methylamino]phenyl]carbonylamino]butanoate

Systemtic Name: propan-2-yl 4-methylsulfanyl-2-[[2-(phenylmethyl)-5-[(4-sulfanylpyrrolidin-2-yl)methylamino]phenyl]carbonylamino]butanoate Openeye Name: isopropyl 2-[[2-benzyl-5-[(4-sulfanylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[[5-[(4-mercapto-2-pyrrolidinyl)methylamino]-2-(phenylmethyl)phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid propan-2-yl ester IUPAC Name: propan-2-yl 2-[[2-benzyl-5-[(4-sulfanylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate Traditional Name: 2-[[2-benzyl-5-[(4-mercaptopyrrolidin-2-yl)methylamino]benzoyl]amino]-4-(methylthio)butyric acid isopropyl ester Formula: C27H37N3O3S2 MolecularWeight: 515.73098

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)C(CCSC)NC(=O)C1=C(C=CC(=C1)NCC2CC(CN2)S)CC3=CC=CC=C3

Isomeric SMILES

CC(C)OC(=O)C(CCSC)NC(=O)C1=C(C=CC(=C1)NCC2CC(CN2)S)CC3=CC=CC=C3

InChI

InChI=1S/C27H37N3O3S2/c1-18(2)33-27(32)25(11-12-35-3)30-26(31)24-15-21(28-16-22-14-23(34)17-29-22)10-9-20(24)13-19-7-5-4-6-8-19/h4-10,15,18,22-23,25,28-29,34H,11-14,16-17H2,1-3H3,(H,30,31)