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

Systemtic Name: methyl 4-methylsulfanyl-2-[[2-(phenylmethyl)-5-[(4-sulfanylpyrrolidin-2-yl)methylamino]phenyl]carbonylamino]butanoate Openeye Name: methyl 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 methyl ester IUPAC Name: methyl 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 methyl ester Formula: C25H33N3O3S2 MolecularWeight: 487.67782

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H33N3O3S2/c1-31-25(30)23(10-11-33-2)28-24(29)22-14-19(26-15-20-13-21(32)16-27-20)9-8-18(22)12-17-6-4-3-5-7-17/h3-9,14,20-21,23,26-27,32H,10-13,15-16H2,1-2H3,(H,28,29)