6-bromanyl-1-oxidanylidene-2-[[4-[(5-oxidanyl-5-oxidanylidene-pentanoyl)amino]phenyl]methyl]-4-phenyl-isoquinoline-3-carboxylic acid

Systemtic Name: 6-bromanyl-1-oxidanylidene-2-[[4-[(5-oxidanyl-5-oxidanylidene-pentanoyl)amino]phenyl]methyl]-4-phenyl-isoquinoline-3-carboxylic acid Openeye Name: 6-bromo-2-[[4-[(5-hydroxy-5-oxo-pentanoyl)amino]phenyl]methyl]-1-oxo-4-phenyl-isoquinoline-3-carboxylic acid CAS Name: 6-bromo-2-[[4-[(5-hydroxy-1,5-dioxopentyl)amino]phenyl]methyl]-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid IUPAC Name: 6-bromo-2-[[4-[(5-hydroxy-5-oxopentanoyl)amino]phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid Traditional Name: 6-bromo-2-[4-[(5-hydroxy-5-keto-pentanoyl)amino]benzyl]-1-keto-4-phenyl-isoquinoline-3-carboxylic acid Formula: C28H23BrN2O6 MolecularWeight: 563.39602

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C(N(C(=O)C3=C2C=C(C=C3)Br)CC4=CC=C(C=C4)NC(=O)CCCC(=O)O)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C2=C(N(C(=O)C3=C2C=C(C=C3)Br)CC4=CC=C(C=C4)NC(=O)CCCC(=O)O)C(=O)O

InChI

InChI=1S/C28H23BrN2O6/c29-19-11-14-21-22(15-19)25(18-5-2-1-3-6-18)26(28(36)37)31(27(21)35)16-17-9-12-20(13-10-17)30-23(32)7-4-8-24(33)34/h1-3,5-6,9-15H,4,7-8,16H2,(H,30,32)(H,33,34)(H,36,37)