bis[(4-nitrophenyl)methyl] 4,4-dimethyl-5-piperazin-1-ylcarbonyl-3-sulfanyl-pyrrolidine-1,3-dicarboxylate

Systemtic Name: bis[(4-nitrophenyl)methyl] 4,4-dimethyl-5-piperazin-1-ylcarbonyl-3-sulfanyl-pyrrolidine-1,3-dicarboxylate Openeye Name: bis[(4-nitrophenyl)methyl] 4,4-dimethyl-5-(piperazine-1-carbonyl)-3-sulfanyl-pyrrolidine-1,3-dicarboxylate CAS Name: 3-mercapto-4,4-dimethyl-5-[oxo(1-piperazinyl)methyl]pyrrolidine-1,3-dicarboxylic acid bis[(4-nitrophenyl)methyl] ester IUPAC Name: bis[(4-nitrophenyl)methyl] 4,4-dimethyl-5-(piperazine-1-carbonyl)-3-sulfanylpyrrolidine-1,3-dicarboxylate Traditional Name: 3-mercapto-4,4-dimethyl-5-(piperazine-1-carbonyl)pyrrolidine-1,3-dicarboxylic acid bis(4-nitrobenzyl) ester Formula: C27H31N5O9S MolecularWeight: 601.62814

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(N(CC1(C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])S)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C(=O)N4CCNCC4)C

Isomeric SMILES

CC1(C(N(CC1(C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])S)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C(=O)N4CCNCC4)C

InChI

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