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

Systemtic Name: 4-[2-[[4-ethanoylsulfanyl-1-(phenylmethyl)sulfonyl-pyrrolidin-2-yl]carbonyl-methyl-amino]ethanoyl-methyl-amino]benzoic acid Openeye Name: 4-[[2-[(4-acetylsulfanyl-1-benzylsulfonyl-pyrrolidine-2-carbonyl)-methyl-amino]acetyl]-methyl-amino]benzoic acid CAS Name: 4-[[2-[[[4-(acetylthio)-1-(phenylmethyl)sulfonyl-2-pyrrolidinyl]-oxomethyl]-methylamino]-1-oxoethyl]-methylamino]benzoic acid IUPAC Name: 4-[[2-[(4-acetylsulfanyl-1-benzylsulfonylpyrrolidine-2-carbonyl)-methylamino]acetyl]-methylamino]benzoic acid Traditional Name: 4-[[2-[[4-(acetylthio)-1-benzylsulfonyl-prolyl]-methyl-amino]acetyl]-methyl-amino]benzoic acid Formula: C25H29N3O7S2 MolecularWeight: 547.64366

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1CC(N(C1)S(=O)(=O)CC2=CC=CC=C2)C(=O)N(C)CC(=O)N(C)C3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC(=O)SC1CC(N(C1)S(=O)(=O)CC2=CC=CC=C2)C(=O)N(C)CC(=O)N(C)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C25H29N3O7S2/c1-17(29)36-21-13-22(28(14-21)37(34,35)16-18-7-5-4-6-8-18)24(31)26(2)15-23(30)27(3)20-11-9-19(10-12-20)25(32)33/h4-12,21-22H,13-16H2,1-3H3,(H,32,33)