(4-nitrophenyl)methyl 2-[4-[2-(dimethylamino)-2-oxidanylidene-ethyl]piperazin-1-yl]carbonyl-4-sulfanyl-pyrrolidine-1-carboxylate

Systemtic Name: (4-nitrophenyl)methyl 2-[4-[2-(dimethylamino)-2-oxidanylidene-ethyl]piperazin-1-yl]carbonyl-4-sulfanyl-pyrrolidine-1-carboxylate Openeye Name: (4-nitrophenyl)methyl 2-[4-[2-(dimethylamino)-2-oxo-ethyl]piperazine-1-carbonyl]-4-sulfanyl-pyrrolidine-1-carboxylate CAS Name: 2-[[4-[2-(dimethylamino)-2-oxoethyl]-1-piperazinyl]-oxomethyl]-4-mercapto-1-pyrrolidinecarboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl 2-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate Traditional Name: 2-[4-[2-(dimethylamino)-2-keto-ethyl]piperazine-1-carbonyl]-4-mercapto-pyrrolidine-1-carboxylic acid (4-nitrobenzyl) ester Formula: C21H29N5O6S MolecularWeight: 479.54986

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H29N5O6S/c1-22(2)19(27)13-23-7-9-24(10-8-23)20(28)18-11-17(33)12-25(18)21(29)32-14-15-3-5-16(6-4-15)26(30)31/h3-6,17-18,33H,7-14H2,1-2H3