(4-nitrophenyl)methyl 4-[2,5-dimethyl-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanyl-pyrrolidin-2-yl]carbonylpiperazine-1-carboxylate

Systemtic Name: (4-nitrophenyl)methyl 4-[2,5-dimethyl-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanyl-pyrrolidin-2-yl]carbonylpiperazine-1-carboxylate Openeye Name: (4-nitrophenyl)methyl 4-[2,5-dimethyl-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanyl-pyrrolidine-2-carbonyl]piperazine-1-carboxylate CAS Name: 4-[[4-mercapto-2,5-dimethyl-1-[(4-nitrophenyl)methoxy-oxomethyl]-2-pyrrolidinyl]-oxomethyl]-1-piperazinecarboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl 4-[2,5-dimethyl-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate Traditional Name: 4-[4-mercapto-2,5-dimethyl-1-(4-nitrobenzyl)oxycarbonyl-prolyl]piperazine-1-carboxylic acid (4-nitrobenzyl) ester Formula: C27H31N5O9S MolecularWeight: 601.62814

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(CC(N1C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])(C)C(=O)N3CCN(CC3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])S

Isomeric SMILES

CC1C(CC(N1C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])(C)C(=O)N3CCN(CC3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])S

InChI

InChI=1S/C27H31N5O9S/c1-18-23(42)15-27(2,30(18)26(35)41-17-20-5-9-22(10-6-20)32(38)39)24(33)28-11-13-29(14-12-28)25(34)40-16-19-3-7-21(8-4-19)31(36)37/h3-10,18,23,42H,11-17H2,1-2H3