methyl 4-methylsulfanyl-2-[[2-(phenylmethyl)-4-[(3-sulfanylpyrrolidin-2-yl)methylamino]phenyl]carbonylamino]butanoate

Systemtic Name: methyl 4-methylsulfanyl-2-[[2-(phenylmethyl)-4-[(3-sulfanylpyrrolidin-2-yl)methylamino]phenyl]carbonylamino]butanoate Openeye Name: methyl 2-[[2-benzyl-4-[(3-sulfanylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[[4-[(3-mercapto-2-pyrrolidinyl)methylamino]-2-(phenylmethyl)phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl 2-[[2-benzyl-4-[(3-sulfanylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoate Traditional Name: 2-[[2-benzyl-4-[(3-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=C(C=C1)NCC2C(CCN2)S)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)C(CCSC)NC(=O)C1=C(C=C(C=C1)NCC2C(CCN2)S)CC3=CC=CC=C3

InChI

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