[(2R)-1-(cycloheptylamino)-1-oxidanylidene-propan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: [(2R)-1-(cycloheptylamino)-1-oxidanylidene-propan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: [(1R)-2-(cycloheptylamino)-1-methyl-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 [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-mesyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [(1R)-2-(cycloheptylamino)-2-keto-1-methyl-ethyl] ester Formula: C21H30N2O5S MolecularWeight: 422.5383

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1CCCCCC1)OC(=O)C2CC3=CC=CC=C3CN2S(=O)(=O)C

Isomeric SMILES

C[C@H](C(=O)NC1CCCCCC1)OC(=O)[C@@H]2CC3=CC=CC=C3CN2S(=O)(=O)C

InChI

InChI=1S/C21H30N2O5S/c1-15(20(24)22-18-11-5-3-4-6-12-18)28-21(25)19-13-16-9-7-8-10-17(16)14-23(19)29(2,26)27/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,22,24)/t15-,19+/m1/s1