tert-butyl 5-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxidanylidene-propan-2-yl]-2-(3,5-dimethylphenyl)-3-[1-[(2,4-dinitrophenyl)sulfonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-1-carboxylate

Systemtic Name: tert-butyl 5-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxidanylidene-propan-2-yl]-2-(3,5-dimethylphenyl)-3-[1-[(2,4-dinitrophenyl)sulfonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-1-carboxylate Openeye Name: tert-butyl 5-[2-(diisobutylamino)-1,1-dimethyl-2-oxo-ethyl]-2-(3,5-dimethylphenyl)-3-[2-[(2,4-dinitrophenyl)sulfonylamino]-1-methyl-ethyl]pyrrolo[2,3-b]pyridine-1-carboxylate CAS Name: 5-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-3-[1-[(2,4-dinitrophenyl)sulfonylamino]propan-2-yl]-1-pyrrolo[2,3-b]pyridinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 5-[1-[bis(2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)-3-[1-[(2,4-dinitrophenyl)sulfonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-1-carboxylate Traditional Name: 5-[2-(diisobutylamino)-2-keto-1,1-dimethyl-ethyl]-2-(3,5-dimethylphenyl)-3-[2-[(2,4-dinitrophenyl)sulfonylamino]-1-methyl-ethyl]pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester Formula: C41H54N6O9S MolecularWeight: 806.96726

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)C2=C(C3=CC(=CN=C3N2C(=O)OC(C)(C)C)C(C)(C)C(=O)N(CC(C)C)CC(C)C)C(C)CNS(=O)(=O)C4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=CC(=C1)C2=C(C3=CC(=CN=C3N2C(=O)OC(C)(C)C)C(C)(C)C(=O)N(CC(C)C)CC(C)C)C(C)CNS(=O)(=O)C4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])C

InChI

InChI=1S/C41H54N6O9S/c1-24(2)22-44(23-25(3)4)38(48)41(11,12)30-18-32-35(28(7)20-43-57(54,55)34-14-13-31(46(50)51)19-33(34)47(52)53)36(29-16-26(5)15-27(6)17-29)45(37(32)42-21-30)39(49)56-40(8,9)10/h13-19,21,24-25,28,43H,20,22-23H2,1-12H3