4-[methyl-[2-[methyl-(4-sulfanyl-1-thiophen-2-ylsulfonyl-pyrrolidin-2-yl)carbonyl-amino]ethanoyl]amino]benzoic acid

Systemtic Name: 4-[methyl-[2-[methyl-(4-sulfanyl-1-thiophen-2-ylsulfonyl-pyrrolidin-2-yl)carbonyl-amino]ethanoyl]amino]benzoic acid Openeye Name: 4-[methyl-[2-[methyl-[4-sulfanyl-1-(2-thienylsulfonyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]benzoic acid CAS Name: 4-[[2-[[(4-mercapto-1-thiophen-2-ylsulfonyl-2-pyrrolidinyl)-oxomethyl]-methylamino]-1-oxoethyl]-methylamino]benzoic acid IUPAC Name: 4-[methyl-[2-[methyl-(4-sulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid Traditional Name: 4-[[2-[[4-mercapto-1-(2-thienylsulfonyl)prolyl]-methyl-amino]acetyl]-methyl-amino]benzoic acid Formula: C20H23N3O6S3 MolecularWeight: 497.60812

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC(=O)N(C)C1=CC=C(C=C1)C(=O)O)C(=O)C2CC(CN2S(=O)(=O)C3=CC=CS3)S

Isomeric SMILES

CN(CC(=O)N(C)C1=CC=C(C=C1)C(=O)O)C(=O)C2CC(CN2S(=O)(=O)C3=CC=CS3)S

InChI

InChI=1S/C20H23N3O6S3/c1-21(12-17(24)22(2)14-7-5-13(6-8-14)20(26)27)19(25)16-10-15(30)11-23(16)32(28,29)18-4-3-9-31-18/h3-9,15-16,30H,10-12H2,1-2H3,(H,26,27)