[2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxo-ethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [2-[4-[(3-methyl-1-oxobutyl)amino]phenyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3R)-2-mesyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [2-[4-(isovalerylamino)phenyl]-2-keto-ethyl] ester Formula: C24H28N2O6S MolecularWeight: 472.55392

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2CC3=CC=CC=C3CN2S(=O)(=O)C

Isomeric SMILES

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)[C@H]2CC3=CC=CC=C3CN2S(=O)(=O)C

InChI

InChI=1S/C24H28N2O6S/c1-16(2)12-23(28)25-20-10-8-17(9-11-20)22(27)15-32-24(29)21-13-18-6-4-5-7-19(18)14-26(21)33(3,30)31/h4-11,16,21H,12-15H2,1-3H3,(H,25,28)/t21-/m1/s1