[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxidanylidene-ethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxidanylidene-ethyl] (3S)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: [2-[[(1S)-1-methylpropyl]carbamoylamino]-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-[[[[(2S)-butan-2-yl]amino]-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-butan-2-yl]carbamoylamino]-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)-1-methylpropyl]carbamoylamino]ethyl] ester Formula: C18H25N3O6S MolecularWeight: 411.4726

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=O)NC(=O)COC(=O)C1CC2=CC=CC=C2CN1S(=O)(=O)C

Isomeric SMILES

CC[C@H](C)NC(=O)NC(=O)COC(=O)[C@@H]1CC2=CC=CC=C2CN1S(=O)(=O)C

InChI

InChI=1S/C18H25N3O6S/c1-4-12(2)19-18(24)20-16(22)11-27-17(23)15-9-13-7-5-6-8-14(13)10-21(15)28(3,25)26/h5-8,12,15H,4,9-11H2,1-3H3,(H2,19,20,22,24)/t12-,15-/m0/s1