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

Systemtic Name: 5-[[[2-(1-adamantylmethylcarbamoyl)-5-oxidanyl-phenyl]carbonyl-phenethyl-carbamoyl]amino]benzene-1,3-dicarboxylic acid Openeye Name: 5-[[[2-(1-adamantylmethylcarbamoyl)-5-hydroxy-benzoyl]-phenethyl-carbamoyl]amino]benzene-1,3-dicarboxylic acid CAS Name: 5-[[[[[2-[(1-adamantylmethylamino)-oxomethyl]-5-hydroxyphenyl]-oxomethyl]-phenethylamino]-oxomethyl]amino]benzene-1,3-dicarboxylic acid IUPAC Name: 5-[[[2-(1-adamantylmethylcarbamoyl)-5-hydroxybenzoyl]-phenethylcarbamoyl]amino]benzene-1,3-dicarboxylic acid Traditional Name: 5-[[[2-(1-adamantylmethylcarbamoyl)-5-hydroxy-benzoyl]-phenethyl-carbamoyl]amino]isophthalic acid Formula: C36H37N3O8 MolecularWeight: 639.69428

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C36H37N3O8/c40-28-6-7-29(31(41)37-20-36-17-22-10-23(18-36)12-24(11-22)19-36)30(16-28)32(42)39(9-8-21-4-2-1-3-5-21)35(47)38-27-14-25(33(43)44)13-26(15-27)34(45)46/h1-7,13-16,22-24,40H,8-12,17-20H2,(H,37,41)(H,38,47)(H,43,44)(H,45,46)