[(2S)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

Systemtic Name: [(2S)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate Openeye Name: [(1S)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 1-(p-tolylsulfonyl)piperidine-4-carboxylate CAS Name: 1-(4-methylphenyl)sulfonyl-4-piperidinecarboxylic acid [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate Traditional Name: 1-tosylisonipecotic acid [(1S)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C26H36N2O5S MolecularWeight: 488.63944

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)OC(C)C(=O)NC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)O[C@@H](C)C(=O)NC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C26H36N2O5S/c1-17-3-5-23(6-4-17)34(31,32)28-9-7-22(8-10-28)25(30)33-18(2)24(29)27-26-14-19-11-20(15-26)13-21(12-19)16-26/h3-6,18-22H,7-16H2,1-2H3,(H,27,29)/t18-,19?,20?,21?,26?/m0/s1