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

Systemtic Name: 5-[[[4-acetyloxy-2-(1-adamantylmethylcarbamoyl)phenyl]carbonyl-phenethyl-carbamoyl]amino]benzene-1,3-dicarboxylic acid Openeye Name: 5-[[[4-acetoxy-2-(1-adamantylmethylcarbamoyl)benzoyl]-phenethyl-carbamoyl]amino]benzene-1,3-dicarboxylic acid CAS Name: 5-[[[[[4-acetyloxy-2-[(1-adamantylmethylamino)-oxomethyl]phenyl]-oxomethyl]-phenethylamino]-oxomethyl]amino]benzene-1,3-dicarboxylic acid IUPAC Name: 5-[[[4-acetyloxy-2-(1-adamantylmethylcarbamoyl)benzoyl]-phenethylcarbamoyl]amino]benzene-1,3-dicarboxylic acid Traditional Name: 5-[[[4-acetoxy-2-(1-adamantylmethylcarbamoyl)benzoyl]-phenethyl-carbamoyl]amino]isophthalic acid Formula: C38H39N3O9 MolecularWeight: 681.73096

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=CC(=C(C=C1)C(=O)N(CCC2=CC=CC=C2)C(=O)NC3=CC(=CC(=C3)C(=O)O)C(=O)O)C(=O)NCC45CC6CC(C4)CC(C6)C5

Isomeric SMILES

CC(=O)OC1=CC(=C(C=C1)C(=O)N(CCC2=CC=CC=C2)C(=O)NC3=CC(=CC(=C3)C(=O)O)C(=O)O)C(=O)NCC45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C38H39N3O9/c1-22(42)50-30-7-8-31(32(17-30)33(43)39-21-38-18-24-11-25(19-38)13-26(12-24)20-38)34(44)41(10-9-23-5-3-2-4-6-23)37(49)40-29-15-27(35(45)46)14-28(16-29)36(47)48/h2-8,14-17,24-26H,9-13,18-21H2,1H3,(H,39,43)(H,40,49)(H,45,46)(H,47,48)