(4-nitrophenyl)methyl 2-(4-carbamimidoylpiperazin-1-yl)carbonyl-2-ethyl-1-oxidanyl-4-sulfanyl-pyrrolidin-1-ium-1-carboxylate; 3-(4-nitrophenyl)oxiran-2-one

Systemtic Name: (4-nitrophenyl)methyl 2-(4-carbamimidoylpiperazin-1-yl)carbonyl-2-ethyl-1-oxidanyl-4-sulfanyl-pyrrolidin-1-ium-1-carboxylate; 3-(4-nitrophenyl)oxiran-2-one Openeye Name: (4-nitrophenyl)methyl 2-(4-carbamimidoylpiperazine-1-carbonyl)-2-ethyl-1-hydroxy-4-sulfanyl-pyrrolidin-1-ium-1-carboxylate; 3-(4-nitrophenyl)oxiran-2-one CAS Name: 2-[(4-carbamimidoyl-1-piperazinyl)-oxomethyl]-2-ethyl-1-hydroxy-4-mercapto-1-pyrrolidin-1-iumcarboxylic acid (4-nitrophenyl)methyl ester; 3-(4-nitrophenyl)-2-oxiranone IUPAC Name: (4-nitrophenyl)methyl 2-(4-carbamimidoylpiperazine-1-carbonyl)-2-ethyl-1-hydroxy-4-sulfanylpyrrolidin-1-ium-1-carboxylate; 3-(4-nitrophenyl)oxiran-2-one Traditional Name: 2-(4-amidinopiperazine-1-carbonyl)-2-ethyl-1-hydroxy-4-mercapto-pyrrolidin-1-ium-1-carboxylic acid (4-nitrobenzyl) ester; 3-(4-nitrophenyl)oxiran-2-one Formula: C28H34N7O10S+ MolecularWeight: 660.67546

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CC(C[N+]1(C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])O)S)C(=O)N3CCN(CC3)C(=N)N.C1=CC(=CC=C1C2C(=O)O2)[N+](=O)[O-]

Isomeric SMILES

CCC1(CC(C[N+]1(C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])O)S)C(=O)N3CCN(CC3)C(=N)N.C1=CC(=CC=C1C2C(=O)O2)[N+](=O)[O-]

InChI

InChI=1S/C20H28N6O6S.C8H5NO4/c1-2-20(17(27)23-7-9-24(10-8-23)18(21)22)11-16(33)12-26(20,31)19(28)32-13-14-3-5-15(6-4-14)25(29)30;10-8-7(13-8)5-1-3-6(4-2-5)9(11)12/h3-6,16,31H,2,7-13H2,1H3,(H3-,21,22,33);1-4,7H/p+1