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

Systemtic Name: 2-[2-[methyl-(1-methylsulfonyl-4-sulfanyl-pyrrolidin-2-yl)carbonyl-amino]ethanoylamino]benzoic acid Openeye Name: 2-[[2-[methyl-(1-methylsulfonyl-4-sulfanyl-pyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid CAS Name: 2-[[2-[[(4-mercapto-1-methylsulfonyl-2-pyrrolidinyl)-oxomethyl]-methylamino]-1-oxoethyl]amino]benzoic acid IUPAC Name: 2-[[2-[methyl-(1-methylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid Traditional Name: 2-[[2-[(4-mercapto-1-mesyl-prolyl)-methyl-amino]acetyl]amino]benzoic acid Formula: C16H21N3O6S2 MolecularWeight: 415.48444

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC(=O)NC1=CC=CC=C1C(=O)O)C(=O)C2CC(CN2S(=O)(=O)C)S

Isomeric SMILES

CN(CC(=O)NC1=CC=CC=C1C(=O)O)C(=O)C2CC(CN2S(=O)(=O)C)S

InChI

InChI=1S/C16H21N3O6S2/c1-18(15(21)13-7-10(26)8-19(13)27(2,24)25)9-14(20)17-12-6-4-3-5-11(12)16(22)23/h3-6,10,13,26H,7-9H2,1-2H3,(H,17,20)(H,22,23)