(3S,4S)-2-(6-azanyl-6-oxidanylidene-hexanoyl)-3-(2-bromophenyl)-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylic acid

Systemtic Name: (3S,4S)-2-(6-azanyl-6-oxidanylidene-hexanoyl)-3-(2-bromophenyl)-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylic acid Openeye Name: (3S,4S)-2-(6-amino-6-oxo-hexanoyl)-3-(2-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid CAS Name: (3S,4S)-2-(6-amino-1,6-dioxohexyl)-3-(2-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid IUPAC Name: (3S,4S)-2-(6-amino-6-oxohexanoyl)-3-(2-bromophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid Traditional Name: (3S,4S)-2-(6-amino-6-keto-hexanoyl)-3-(2-bromophenyl)-1-keto-3,4-dihydroisoquinoline-4-carboxylic acid Formula: C22H21BrN2O5 MolecularWeight: 473.31654

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(C(N(C2=O)C(=O)CCCCC(=O)N)C3=CC=CC=C3Br)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)[C@@H]([C@H](N(C2=O)C(=O)CCCCC(=O)N)C3=CC=CC=C3Br)C(=O)O

InChI

InChI=1S/C22H21BrN2O5/c23-16-10-4-3-9-15(16)20-19(22(29)30)13-7-1-2-8-14(13)21(28)25(20)18(27)12-6-5-11-17(24)26/h1-4,7-10,19-20H,5-6,11-12H2,(H2,24,26)(H,29,30)/t19-,20+/m0/s1