tert-butyl (3S)-3-(hexylcarbamoyl)-7-[2-(oxidanylamino)-2-oxidanylidene-ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name: tert-butyl (3S)-3-(hexylcarbamoyl)-7-[2-(oxidanylamino)-2-oxidanylidene-ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate Openeye Name: tert-butyl (3S)-3-(hexylcarbamoyl)-7-[2-(hydroxyamino)-2-oxo-ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate CAS Name: (3S)-3-[(hexylamino)-oxomethyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl (3S)-3-(hexylcarbamoyl)-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate Traditional Name: (3S)-3-(hexylcarbamoyl)-7-[2-(hydroxyamino)-2-keto-ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester Formula: C23H35N3O6 MolecularWeight: 449.5405

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCNC(=O)C1CC2=C(CN1C(=O)OC(C)(C)C)C=C(C=C2)OCC(=O)NO

Isomeric SMILES

CCCCCCNC(=O)[C@@H]1CC2=C(CN1C(=O)OC(C)(C)C)C=C(C=C2)OCC(=O)NO

InChI

InChI=1S/C23H35N3O6/c1-5-6-7-8-11-24-21(28)19-13-16-9-10-18(31-15-20(27)25-30)12-17(16)14-26(19)22(29)32-23(2,3)4/h9-10,12,19,30H,5-8,11,13-15H2,1-4H3,(H,24,28)(H,25,27)/t19-/m0/s1