4-[2-[[4-ethanoylsulfanyl-1-(4-phenylphenyl)sulfonyl-pyrrolidin-2-yl]carbonyl-methyl-amino]ethanoyl-methyl-amino]benzoic acid

Systemtic Name: 4-[2-[[4-ethanoylsulfanyl-1-(4-phenylphenyl)sulfonyl-pyrrolidin-2-yl]carbonyl-methyl-amino]ethanoyl-methyl-amino]benzoic acid Openeye Name: 4-[[2-[[4-acetylsulfanyl-1-(4-phenylphenyl)sulfonyl-pyrrolidine-2-carbonyl]-methyl-amino]acetyl]-methyl-amino]benzoic acid CAS Name: 4-[[2-[[[4-(acetylthio)-1-(4-phenylphenyl)sulfonyl-2-pyrrolidinyl]-oxomethyl]-methylamino]-1-oxoethyl]-methylamino]benzoic acid IUPAC Name: 4-[[2-[[4-acetylsulfanyl-1-(4-phenylphenyl)sulfonylpyrrolidine-2-carbonyl]-methylamino]acetyl]-methylamino]benzoic acid Traditional Name: 4-[[2-[[4-(acetylthio)-1-(4-phenylphenyl)sulfonyl-prolyl]-methyl-amino]acetyl]-methyl-amino]benzoic acid Formula: C30H31N3O7S2 MolecularWeight: 609.71304

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1CC(N(C1)S(=O)(=O)C2=CC=C(C=C2)C3=CC=CC=C3)C(=O)N(C)CC(=O)N(C)C4=CC=C(C=C4)C(=O)O

Isomeric SMILES

CC(=O)SC1CC(N(C1)S(=O)(=O)C2=CC=C(C=C2)C3=CC=CC=C3)C(=O)N(C)CC(=O)N(C)C4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C30H31N3O7S2/c1-20(34)41-25-17-27(29(36)31(2)19-28(35)32(3)24-13-9-23(10-14-24)30(37)38)33(18-25)42(39,40)26-15-11-22(12-16-26)21-7-5-4-6-8-21/h4-16,25,27H,17-19H2,1-3H3,(H,37,38)