3-(methylsulfonylamino)-5-[[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanyl-pyrrolidin-2-yl]carbonylamino]benzoic acid

Systemtic Name: 3-(methylsulfonylamino)-5-[[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanyl-pyrrolidin-2-yl]carbonylamino]benzoic acid Openeye Name: 3-(methanesulfonamido)-5-[[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanyl-pyrrolidine-2-carbonyl]amino]benzoic acid CAS Name: 3-[[[4-mercapto-1-[(4-nitrophenyl)methoxy-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(methanesulfonamido)benzoic acid IUPAC Name: 3-(methanesulfonamido)-5-[[1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid Traditional Name: 3-[[4-mercapto-1-(4-nitrobenzyl)oxycarbonyl-prolyl]amino]-5-(methanesulfonamido)benzoic acid Formula: C21H22N4O9S2 MolecularWeight: 538.55078

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)NC1=CC(=CC(=C1)NC(=O)C2CC(CN2C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S)C(=O)O

Isomeric SMILES

CS(=O)(=O)NC1=CC(=CC(=C1)NC(=O)C2CC(CN2C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S)C(=O)O

InChI

InChI=1S/C21H22N4O9S2/c1-36(32,33)23-15-7-13(20(27)28)6-14(8-15)22-19(26)18-9-17(35)10-24(18)21(29)34-11-12-2-4-16(5-3-12)25(30)31/h2-8,17-18,23,35H,9-11H2,1H3,(H,22,26)(H,27,28)