[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxidanylidene-ethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxidanylidene-ethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-ethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-mesyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [2-keto-2-[[(1S,2S)-2-methylcyclohexyl]amino]ethyl] ester Formula: C20H28N2O5S MolecularWeight: 408.51172

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCCC1NC(=O)COC(=O)C2CC3=CC=CC=C3CN2S(=O)(=O)C

Isomeric SMILES

C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)[C@@H]2CC3=CC=CC=C3CN2S(=O)(=O)C

InChI

InChI=1S/C20H28N2O5S/c1-14-7-3-6-10-17(14)21-19(23)13-27-20(24)18-11-15-8-4-5-9-16(15)12-22(18)28(2,25)26/h4-5,8-9,14,17-18H,3,6-7,10-13H2,1-2H3,(H,21,23)/t14-,17-,18-/m0/s1