4-methylsulfanyl-2-[[2-(phenylmethyl)-5-[(3-sulfanylpyrrolidin-1-yl)methylamino]phenyl]carbonylamino]butanoic acid

Systemtic Name: 4-methylsulfanyl-2-[[2-(phenylmethyl)-5-[(3-sulfanylpyrrolidin-1-yl)methylamino]phenyl]carbonylamino]butanoic acid Openeye Name: 2-[[2-benzyl-5-[(3-sulfanylpyrrolidin-1-yl)methylamino]benzoyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[[5-[(3-mercapto-1-pyrrolidinyl)methylamino]-2-(phenylmethyl)phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[[2-benzyl-5-[(3-sulfanylpyrrolidin-1-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[[2-benzyl-5-[(3-mercaptopyrrolidino)methylamino]benzoyl]amino]-4-(methylthio)butyric acid Formula: C24H31N3O3S2 MolecularWeight: 473.65124

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)NC(=O)C1=C(C=CC(=C1)NCN2CCC(C2)S)CC3=CC=CC=C3

Isomeric SMILES

CSCCC(C(=O)O)NC(=O)C1=C(C=CC(=C1)NCN2CCC(C2)S)CC3=CC=CC=C3

InChI

InChI=1S/C24H31N3O3S2/c1-32-12-10-22(24(29)30)26-23(28)21-14-19(25-16-27-11-9-20(31)15-27)8-7-18(21)13-17-5-3-2-4-6-17/h2-8,14,20,22,25,31H,9-13,15-16H2,1H3,(H,26,28)(H,29,30)