(4-nitrophenyl)methyl 2-[3-(4-methylpiperazin-1-yl)-1-oxidanyl-3-oxidanylidene-propyl]-4-sulfanyl-pyrrolidine-1-carboxylate

Systemtic Name: (4-nitrophenyl)methyl 2-[3-(4-methylpiperazin-1-yl)-1-oxidanyl-3-oxidanylidene-propyl]-4-sulfanyl-pyrrolidine-1-carboxylate Openeye Name: (4-nitrophenyl)methyl 2-[1-hydroxy-3-(4-methylpiperazin-1-yl)-3-oxo-propyl]-4-sulfanyl-pyrrolidine-1-carboxylate CAS Name: 2-[1-hydroxy-3-(4-methyl-1-piperazinyl)-3-oxopropyl]-4-mercapto-1-pyrrolidinecarboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl 2-[1-hydroxy-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-sulfanylpyrrolidine-1-carboxylate Traditional Name: 2-[1-hydroxy-3-keto-3-(4-methylpiperazino)propyl]-4-mercapto-pyrrolidine-1-carboxylic acid (4-nitrobenzyl) ester Formula: C20H28N4O6S MolecularWeight: 452.52452

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C(=O)CC(C2CC(CN2C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S)O

Isomeric SMILES

CN1CCN(CC1)C(=O)CC(C2CC(CN2C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S)O

InChI

InChI=1S/C20H28N4O6S/c1-21-6-8-22(9-7-21)19(26)11-18(25)17-10-16(31)12-23(17)20(27)30-13-14-2-4-15(5-3-14)24(28)29/h2-5,16-18,25,31H,6-13H2,1H3