dimethyl 5-[[[2-(1-adamantylmethylcarbamoyl)-4-nitro-phenyl]carbonyl-phenethyl-carbamoyl]amino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[[[2-(1-adamantylmethylcarbamoyl)-4-nitro-phenyl]carbonyl-phenethyl-carbamoyl]amino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[[2-(1-adamantylmethylcarbamoyl)-4-nitro-benzoyl]-phenethyl-carbamoyl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[[[[2-[(1-adamantylmethylamino)-oxomethyl]-4-nitrophenyl]-oxomethyl]-phenethylamino]-oxomethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[[2-(1-adamantylmethylcarbamoyl)-4-nitrobenzoyl]-phenethylcarbamoyl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[[2-(1-adamantylmethylcarbamoyl)-4-nitro-benzoyl]-phenethyl-carbamoyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C38H40N4O9 MolecularWeight: 696.7456

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC(=O)N(CCC2=CC=CC=C2)C(=O)C3=C(C=C(C=C3)[N+](=O)[O-])C(=O)NCC45CC6CC(C4)CC(C6)C5)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC(=O)N(CCC2=CC=CC=C2)C(=O)C3=C(C=C(C=C3)[N+](=O)[O-])C(=O)NCC45CC6CC(C4)CC(C6)C5)C(=O)OC

InChI

InChI=1S/C38H40N4O9/c1-50-35(45)27-15-28(36(46)51-2)17-29(16-27)40-37(47)41(11-10-23-6-4-3-5-7-23)34(44)31-9-8-30(42(48)49)18-32(31)33(43)39-22-38-19-24-12-25(20-38)14-26(13-24)21-38/h3-9,15-18,24-26H,10-14,19-22H2,1-2H3,(H,39,43)(H,40,47)