5-[[3-[[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazol-5-yl]carbonyl]-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]carbonylamino]benzene-1,3-dicarboxylic acid

Systemtic Name: 5-[[3-[[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazol-5-yl]carbonyl]-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]carbonylamino]benzene-1,3-dicarboxylic acid Openeye Name: 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-2,4,5,6-tetrahydro-1H-3-benzazocine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid CAS Name: 5-[[[3-[[6-[(1-adamantylmethylamino)-oxomethyl]-3H-benzimidazol-5-yl]-oxomethyl]-2,4,5,6-tetrahydro-1H-3-benzazocin-2-yl]-oxomethyl]amino]benzene-1,3-dicarboxylic acid IUPAC Name: 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-2,4,5,6-tetrahydro-1H-3-benzazocine-2-carbonyl]amino]benzene-1,3-dicarboxylic acid Traditional Name: 5-[[3-[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-2,4,5,6-tetrahydro-1H-3-benzazocine-2-carbonyl]amino]isophthalic acid Formula: C40H41N5O7 MolecularWeight: 703.78284

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=CC=CC=C2CC(N(C1)C(=O)C3=CC4=C(C=C3C(=O)NCC56CC7CC(C5)CC(C7)C6)N=CN4)C(=O)NC8=CC(=CC(=C8)C(=O)O)C(=O)O

Isomeric SMILES

C1CC2=CC=CC=C2CC(N(C1)C(=O)C3=CC4=C(C=C3C(=O)NCC56CC7CC(C5)CC(C7)C6)N=CN4)C(=O)NC8=CC(=CC(=C8)C(=O)O)C(=O)O

InChI

InChI=1S/C40H41N5O7/c46-35(41-20-40-17-22-8-23(18-40)10-24(9-22)19-40)30-15-32-33(43-21-42-32)16-31(30)37(48)45-7-3-6-25-4-1-2-5-26(25)14-34(45)36(47)44-29-12-27(38(49)50)11-28(13-29)39(51)52/h1-2,4-5,11-13,15-16,21-24,34H,3,6-10,14,17-20H2,(H,41,46)(H,42,43)(H,44,47)(H,49,50)(H,51,52)