4-[2-[methyl-(1-phenethylsulfonyl-4-sulfanyl-pyrrolidin-2-yl)carbonyl-amino]ethanoylamino]benzoic acid

Systemtic Name: 4-[2-[methyl-(1-phenethylsulfonyl-4-sulfanyl-pyrrolidin-2-yl)carbonyl-amino]ethanoylamino]benzoic acid Openeye Name: 4-[[2-[methyl-(1-phenethylsulfonyl-4-sulfanyl-pyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid CAS Name: 4-[[2-[[(4-mercapto-1-phenethylsulfonyl-2-pyrrolidinyl)-oxomethyl]-methylamino]-1-oxoethyl]amino]benzoic acid IUPAC Name: 4-[[2-[methyl-(1-phenethylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid Traditional Name: 4-[[2-[(4-mercapto-1-phenethylsulfonyl-prolyl)-methyl-amino]acetyl]amino]benzoic acid Formula: C23H27N3O6S2 MolecularWeight: 505.60698

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC(=O)NC1=CC=C(C=C1)C(=O)O)C(=O)C2CC(CN2S(=O)(=O)CCC3=CC=CC=C3)S

Isomeric SMILES

CN(CC(=O)NC1=CC=C(C=C1)C(=O)O)C(=O)C2CC(CN2S(=O)(=O)CCC3=CC=CC=C3)S

InChI

InChI=1S/C23H27N3O6S2/c1-25(15-21(27)24-18-9-7-17(8-10-18)23(29)30)22(28)20-13-19(33)14-26(20)34(31,32)12-11-16-5-3-2-4-6-16/h2-10,19-20,33H,11-15H2,1H3,(H,24,27)(H,29,30)