2-[[1-[(4-nitrophenyl)methoxycarbonyl]-4-(2-oxidanylidene-2-sulfanyl-ethyl)pyrrolidin-2-yl]carbonylamino]pyridine-4-carboxylic acid

Systemtic Name: 2-[[1-[(4-nitrophenyl)methoxycarbonyl]-4-(2-oxidanylidene-2-sulfanyl-ethyl)pyrrolidin-2-yl]carbonylamino]pyridine-4-carboxylic acid Openeye Name: 2-[[1-[(4-nitrophenyl)methoxycarbonyl]-4-(2-oxo-2-sulfanyl-ethyl)pyrrolidine-2-carbonyl]amino]pyridine-4-carboxylic acid CAS Name: 2-[[[4-(2-mercapto-2-oxoethyl)-1-[(4-nitrophenyl)methoxy-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-pyridinecarboxylic acid IUPAC Name: 2-[[1-[(4-nitrophenyl)methoxycarbonyl]-4-(2-oxo-2-sulfanylethyl)pyrrolidine-2-carbonyl]amino]pyridine-4-carboxylic acid Traditional Name: 2-[[4-(2-keto-2-mercapto-ethyl)-1-(4-nitrobenzyl)oxycarbonyl-prolyl]amino]isonicotinic acid Formula: C21H20N4O8S MolecularWeight: 488.4705

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Descriptors Computed from Structure

Canonical SMILES:

C1C(CN(C1C(=O)NC2=NC=CC(=C2)C(=O)O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])CC(=O)S

Isomeric SMILES

C1C(CN(C1C(=O)NC2=NC=CC(=C2)C(=O)O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])CC(=O)S

InChI

InChI=1S/C21H20N4O8S/c26-18(34)8-13-7-16(19(27)23-17-9-14(20(28)29)5-6-22-17)24(10-13)21(30)33-11-12-1-3-15(4-2-12)25(31)32/h1-6,9,13,16H,7-8,10-11H2,(H,26,34)(H,28,29)(H,22,23,27)