tert-butyl 4-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]-2-[(phenylmethyl)carbamoyl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]-2-[(phenylmethyl)carbamoyl]piperazine-1-carboxylate Openeye Name: tert-butyl 2-(benzylcarbamoyl)-4-[(E)-3-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]piperazine-1-carboxylate CAS Name: 4-[(E)-3-(4-mercapto-3-nitrophenyl)-1-oxoprop-2-enyl]-2-[oxo-[(phenylmethyl)amino]methyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-(benzylcarbamoyl)-4-[(E)-3-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate Traditional Name: 2-(benzylcarbamoyl)-4-[(E)-3-(4-mercapto-3-nitro-phenyl)acryloyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C26H30N4O6S MolecularWeight: 526.6046

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1C(=O)NCC2=CC=CC=C2)C(=O)C=CC3=CC(=C(C=C3)S)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1C(=O)NCC2=CC=CC=C2)C(=O)/C=C/C3=CC(=C(C=C3)S)[N+](=O)[O-]

InChI

InChI=1S/C26H30N4O6S/c1-26(2,3)36-25(33)29-14-13-28(17-21(29)24(32)27-16-19-7-5-4-6-8-19)23(31)12-10-18-9-11-22(37)20(15-18)30(34)35/h4-12,15,21,37H,13-14,16-17H2,1-3H3,(H,27,32)/b12-10+