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

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

Isomeric SMILES

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

InChI

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