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

Systemtic Name: 4-methylsulfanyl-2-[[2-(phenylmethyl)-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]phenyl]carbonylamino]butanoic acid Openeye Name: 2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: 4-(methylthio)-2-[[oxo-[2-(phenylmethyl)-4-[(3-sulfonyl-2-pyrrolidinyl)methylamino]phenyl]methyl]amino]butanoic acid IUPAC Name: 2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[[2-benzyl-4-[(3-sulfonylpyrrolidin-2-yl)methylamino]benzoyl]amino]-4-(methylthio)butyric acid Formula: C24H29N3O5S2 MolecularWeight: 503.63416

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H29N3O5S2/c1-33-12-10-20(24(29)30)27-23(28)19-8-7-18(14-17(19)13-16-5-3-2-4-6-16)26-15-21-22(34(31)32)9-11-25-21/h2-8,14,20-21,25-26H,9-13,15H2,1H3,(H,27,28)(H,29,30)