[(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-1-yl)azepane-1-carboxylate

Systemtic Name: [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-1-yl)azepane-1-carboxylate Openeye Name: [(1R,2S)-2-(1-methyl-1-phenyl-ethyl)cyclohexyl] 2-(benzotriazol-1-yl)azepane-1-carboxylate CAS Name: 2-(1-benzotriazolyl)-1-azepanecarboxylic acid [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] ester IUPAC Name: [(1R,2S)-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(benzotriazol-1-yl)azepane-1-carboxylate Traditional Name: 2-(benzotriazol-1-yl)azepane-1-carboxylic acid [(1R,2S)-2-cumylcyclohexyl] ester Formula: C28H36N4O2 MolecularWeight: 460.61104

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C1CCCCC1OC(=O)N2CCCCCC2N3C4=CC=CC=C4N=N3)C5=CC=CC=C5

Isomeric SMILES

CC(C)([C@@H]1CCCC[C@H]1OC(=O)N2CCCCCC2N3C4=CC=CC=C4N=N3)C5=CC=CC=C5

InChI

InChI=1S/C28H36N4O2/c1-28(2,21-13-5-3-6-14-21)22-15-8-11-18-25(22)34-27(33)31-20-12-4-7-19-26(31)32-24-17-10-9-16-23(24)29-30-32/h3,5-6,9-10,13-14,16-17,22,25-26H,4,7-8,11-12,15,18-20H2,1-2H3/t22-,25-,26?/m1/s1