tert-butyl 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanyl-phenyl]prop-2-enoyl]-2-(pyridin-4-ylmethylcarbamoyl)piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanyl-phenyl]prop-2-enoyl]-2-(pyridin-4-ylmethylcarbamoyl)piperazine-1-carboxylate Openeye Name: tert-butyl 4-[2-[4-(2-isopropylphenyl)sulfanyl-3-nitro-phenyl]prop-2-enoyl]-2-(4-pyridylmethylcarbamoyl)piperazine-1-carboxylate CAS Name: 4-[2-[3-nitro-4-[(2-propan-2-ylphenyl)thio]phenyl]-1-oxoprop-2-enyl]-2-[oxo-(pyridin-4-ylmethylamino)methyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]-2-(pyridin-4-ylmethylcarbamoyl)piperazine-1-carboxylate Traditional Name: 4-[2-[3-nitro-4-(o-cumenylthio)phenyl]acryloyl]-2-(4-pyridylmethylcarbamoyl)piperazine-1-carboxylic acid tert-butyl ester Formula: C34H39N5O6S MolecularWeight: 645.76836

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)C(=C)C(=O)N3CCN(C(C3)C(=O)NCC4=CC=NC=C4)C(=O)OC(C)(C)C)[N+](=O)[O-]

Isomeric SMILES

CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)C(=C)C(=O)N3CCN(C(C3)C(=O)NCC4=CC=NC=C4)C(=O)OC(C)(C)C)[N+](=O)[O-]

InChI

InChI=1S/C34H39N5O6S/c1-22(2)26-9-7-8-10-29(26)46-30-12-11-25(19-27(30)39(43)44)23(3)32(41)37-17-18-38(33(42)45-34(4,5)6)28(21-37)31(40)36-20-24-13-15-35-16-14-24/h7-16,19,22,28H,3,17-18,20-21H2,1-2,4-6H3,(H,36,40)