5-[[[2-(1-adamantylmethylcarbamoyl)-4-phenyl-phenyl]carbonyl-phenethyl-carbamoyl]amino]benzene-1,3-dicarboxylic acid

Systemtic Name: 5-[[[2-(1-adamantylmethylcarbamoyl)-4-phenyl-phenyl]carbonyl-phenethyl-carbamoyl]amino]benzene-1,3-dicarboxylic acid Openeye Name: 5-[[[2-(1-adamantylmethylcarbamoyl)-4-phenyl-benzoyl]-phenethyl-carbamoyl]amino]benzene-1,3-dicarboxylic acid CAS Name: 5-[[[[[2-[(1-adamantylmethylamino)-oxomethyl]-4-phenylphenyl]-oxomethyl]-phenethylamino]-oxomethyl]amino]benzene-1,3-dicarboxylic acid IUPAC Name: 5-[[[2-(1-adamantylmethylcarbamoyl)-4-phenylbenzoyl]-phenethylcarbamoyl]amino]benzene-1,3-dicarboxylic acid Traditional Name: 5-[[[2-(1-adamantylmethylcarbamoyl)-4-phenyl-benzoyl]-phenethyl-carbamoyl]amino]isophthalic acid Formula: C42H41N3O7 MolecularWeight: 699.79084

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=C(C=CC(=C4)C5=CC=CC=C5)C(=O)N(CCC6=CC=CC=C6)C(=O)NC7=CC(=CC(=C7)C(=O)O)C(=O)O

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=C(C=CC(=C4)C5=CC=CC=C5)C(=O)N(CCC6=CC=CC=C6)C(=O)NC7=CC(=CC(=C7)C(=O)O)C(=O)O

InChI

InChI=1S/C42H41N3O7/c46-37(43-25-42-22-27-15-28(23-42)17-29(16-27)24-42)36-21-31(30-9-5-2-6-10-30)11-12-35(36)38(47)45(14-13-26-7-3-1-4-8-26)41(52)44-34-19-32(39(48)49)18-33(20-34)40(50)51/h1-12,18-21,27-29H,13-17,22-25H2,(H,43,46)(H,44,52)(H,48,49)(H,50,51)