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

Systemtic Name: 4-methylsulfanyl-2-[[2-phenyl-4-[(3-sulfanylpyrrolidin-2-yl)methylamino]phenyl]carbonylamino]butanoic acid Openeye Name: 4-methylsulfanyl-2-[[2-phenyl-4-[(3-sulfanylpyrrolidin-2-yl)methylamino]benzoyl]amino]butanoic acid CAS Name: 2-[[[4-[(3-mercapto-2-pyrrolidinyl)methylamino]-2-phenylphenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 4-methylsulfanyl-2-[[2-phenyl-4-[(3-sulfanylpyrrolidin-2-yl)methylamino]benzoyl]amino]butanoic acid Traditional Name: 2-[[4-[(3-mercaptopyrrolidin-2-yl)methylamino]-2-phenyl-benzoyl]amino]-4-(methylthio)butyric acid Formula: C23H29N3O3S2 MolecularWeight: 459.62466

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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)C3=CC=CC=C3

Isomeric SMILES

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

InChI

InChI=1S/C23H29N3O3S2/c1-31-12-10-19(23(28)29)26-22(27)17-8-7-16(25-14-20-21(30)9-11-24-20)13-18(17)15-5-3-2-4-6-15/h2-8,13,19-21,24-25,30H,9-12,14H2,1H3,(H,26,27)(H,28,29)