[(2S)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-methyl-5-piperidin-1-ylsulfonyl-benzoate

Systemtic Name: [(2S)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-methyl-5-piperidin-1-ylsulfonyl-benzoate Openeye Name: [(1S)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 2-methyl-5-(1-piperidylsulfonyl)benzoate CAS Name: 2-methyl-5-(1-piperidinylsulfonyl)benzoic acid [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate Traditional Name: 2-methyl-5-piperidinosulfonyl-benzoic 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=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)C(=O)OC(C)C(=O)NC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)C(=O)O[C@@H](C)C(=O)NC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C26H36N2O5S/c1-17-6-7-22(34(31,32)28-8-4-3-5-9-28)13-23(17)25(30)33-18(2)24(29)27-26-14-19-10-20(15-26)12-21(11-19)16-26/h6-7,13,18-21H,3-5,8-12,14-16H2,1-2H3,(H,27,29)/t18-,19?,20?,21?,26?/m0/s1