2-[[5-[4-(cyclohexen-1-yl)-3-methyl-phenyl]carbonyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: 2-[[5-[4-(cyclohexen-1-yl)-3-methyl-phenyl]carbonyl-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: 2-[[5-[4-(cyclohexen-1-yl)-3-methyl-benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: 2-[[[5-[[4-(1-cyclohexenyl)-3-methylphenyl]-oxomethyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-oxomethyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: 2-[[5-[4-(cyclohexen-1-yl)-3-methylbenzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: 2-[[5-[4-(cyclohexen-1-yl)-3-methyl-benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carbonyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C36H35N3O5 MolecularWeight: 589.6802

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)N2CC3=CC=C(N3CC4=CC=CC=C42)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)O)C6=CCCCC6

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)N2CC3=CC=C(N3CC4=CC=CC=C42)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)O)C6=CCCCC6

InChI

InChI=1S/C36H35N3O5/c1-23-19-26(13-17-30(23)25-7-3-2-4-8-25)35(42)39-22-28-14-18-33(38(28)21-27-9-5-6-10-32(27)39)34(41)37-31(36(43)44)20-24-11-15-29(40)16-12-24/h5-7,9-19,31,40H,2-4,8,20-22H2,1H3,(H,37,41)(H,43,44)