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

Systemtic Name: 5-[[[2-(1-adamantylmethylcarbamoyl)-5-methoxy-phenyl]carbonyl-phenethyl-carbamoyl]amino]benzene-1,3-dicarboxylic acid Openeye Name: 5-[[[2-(1-adamantylmethylcarbamoyl)-5-methoxy-benzoyl]-phenethyl-carbamoyl]amino]benzene-1,3-dicarboxylic acid CAS Name: 5-[[[[[2-[(1-adamantylmethylamino)-oxomethyl]-5-methoxyphenyl]-oxomethyl]-phenethylamino]-oxomethyl]amino]benzene-1,3-dicarboxylic acid IUPAC Name: 5-[[[2-(1-adamantylmethylcarbamoyl)-5-methoxybenzoyl]-phenethylcarbamoyl]amino]benzene-1,3-dicarboxylic acid Traditional Name: 5-[[[2-(1-adamantylmethylcarbamoyl)-5-methoxy-benzoyl]-phenethyl-carbamoyl]amino]isophthalic acid Formula: C37H39N3O8 MolecularWeight: 653.72086

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)C(=O)NCC23CC4CC(C2)CC(C4)C3)C(=O)N(CCC5=CC=CC=C5)C(=O)NC6=CC(=CC(=C6)C(=O)O)C(=O)O

Isomeric SMILES

COC1=CC(=C(C=C1)C(=O)NCC23CC4CC(C2)CC(C4)C3)C(=O)N(CCC5=CC=CC=C5)C(=O)NC6=CC(=CC(=C6)C(=O)O)C(=O)O

InChI

InChI=1S/C37H39N3O8/c1-48-29-7-8-30(32(41)38-21-37-18-23-11-24(19-37)13-25(12-23)20-37)31(17-29)33(42)40(10-9-22-5-3-2-4-6-22)36(47)39-28-15-26(34(43)44)14-27(16-28)35(45)46/h2-8,14-17,23-25H,9-13,18-21H2,1H3,(H,38,41)(H,39,47)(H,43,44)(H,45,46)