[(5S)-6-[(2,6-dimethylphenyl)amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl] 4-methylbenzenesulfonate

Systemtic Name: [(5S)-6-[(2,6-dimethylphenyl)amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl] 4-methylbenzenesulfonate Openeye Name: [(5S)-5-(benzyloxycarbonylamino)-6-(2,6-dimethylanilino)-6-oxo-hexyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(5S)-6-(2,6-dimethylanilino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl] ester IUPAC Name: [(5S)-6-(2,6-dimethylanilino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(5S)-5-(benzyloxycarbonylamino)-6-(2,6-dimethylanilino)-6-keto-hexyl] ester Formula: C29H34N2O6S MolecularWeight: 538.65506

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCCCC(C(=O)NC2=C(C=CC=C2C)C)NC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCCC[C@@H](C(=O)NC2=C(C=CC=C2C)C)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C29H34N2O6S/c1-21-15-17-25(18-16-21)38(34,35)37-19-8-7-14-26(28(32)31-27-22(2)10-9-11-23(27)3)30-29(33)36-20-24-12-5-4-6-13-24/h4-6,9-13,15-18,26H,7-8,14,19-20H2,1-3H3,(H,30,33)(H,31,32)/t26-/m0/s1