5-[[[2-(1-adamantylmethylcarbamoyl)-5-azanyl-phenyl]carbonyl-phenethyl-carbamoyl]amino]benzene-1,3-dicarboxylic acid

Systemtic Name: 5-[[[2-(1-adamantylmethylcarbamoyl)-5-azanyl-phenyl]carbonyl-phenethyl-carbamoyl]amino]benzene-1,3-dicarboxylic acid Openeye Name: 5-[[[2-(1-adamantylmethylcarbamoyl)-5-amino-benzoyl]-phenethyl-carbamoyl]amino]benzene-1,3-dicarboxylic acid CAS Name: 5-[[[[[2-[(1-adamantylmethylamino)-oxomethyl]-5-aminophenyl]-oxomethyl]-phenethylamino]-oxomethyl]amino]benzene-1,3-dicarboxylic acid IUPAC Name: 5-[[[2-(1-adamantylmethylcarbamoyl)-5-aminobenzoyl]-phenethylcarbamoyl]amino]benzene-1,3-dicarboxylic acid Traditional Name: 5-[[[2-(1-adamantylmethylcarbamoyl)-5-amino-benzoyl]-phenethyl-carbamoyl]amino]isophthalic acid Formula: C36H38N4O7 MolecularWeight: 638.70952

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=C(C=C(C=C4)N)C(=O)N(CCC5=CC=CC=C5)C(=O)NC6=CC(=CC(=C6)C(=O)O)C(=O)O

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=C(C=C(C=C4)N)C(=O)N(CCC5=CC=CC=C5)C(=O)NC6=CC(=CC(=C6)C(=O)O)C(=O)O

InChI

InChI=1S/C36H38N4O7/c37-27-6-7-29(31(41)38-20-36-17-22-10-23(18-36)12-24(11-22)19-36)30(16-27)32(42)40(9-8-21-4-2-1-3-5-21)35(47)39-28-14-25(33(43)44)13-26(15-28)34(45)46/h1-7,13-16,22-24H,8-12,17-20,37H2,(H,38,41)(H,39,47)(H,43,44)(H,45,46)