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

Systemtic Name: tert-butyl 4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanyl-phenyl]prop-2-enoyl]-2-(pyridin-3-ylmethylcarbamoyl)piperazine-1-carboxylate Openeye Name: tert-butyl 4-[2-[4-(2-isopropylphenyl)sulfanyl-3-nitro-phenyl]prop-2-enoyl]-2-(3-pyridylmethylcarbamoyl)piperazine-1-carboxylate CAS Name: 4-[2-[3-nitro-4-[(2-propan-2-ylphenyl)thio]phenyl]-1-oxoprop-2-enyl]-2-[oxo-(3-pyridinylmethylamino)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-3-ylmethylcarbamoyl)piperazine-1-carboxylate Traditional Name: 4-[2-[3-nitro-4-(o-cumenylthio)phenyl]acryloyl]-2-(3-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=CN=CC=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=CN=CC=C4)C(=O)OC(C)(C)C)[N+](=O)[O-]

InChI

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