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

Systemtic Name: bis(phenylmethyl) 5-[[[2-(1-adamantylmethylcarbamoyl)-4-nitro-phenyl]carbonyl-phenethyl-carbamoyl]amino]benzene-1,3-dicarboxylate Openeye Name: dibenzyl 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 bis(phenylmethyl) ester IUPAC Name: dibenzyl 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 dibenzyl ester Formula: C50H48N4O9 MolecularWeight: 848.93752

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])C(=O)N(CCC5=CC=CC=C5)C(=O)NC6=CC(=CC(=C6)C(=O)OCC7=CC=CC=C7)C(=O)OCC8=CC=CC=C8

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])C(=O)N(CCC5=CC=CC=C5)C(=O)NC6=CC(=CC(=C6)C(=O)OCC7=CC=CC=C7)C(=O)OCC8=CC=CC=C8

InChI

InChI=1S/C50H48N4O9/c55-45(51-32-50-27-36-20-37(28-50)22-38(21-36)29-50)44-26-42(54(60)61)16-17-43(44)46(56)53(19-18-33-10-4-1-5-11-33)49(59)52-41-24-39(47(57)62-30-34-12-6-2-7-13-34)23-40(25-41)48(58)63-31-35-14-8-3-9-15-35/h1-17,23-26,36-38H,18-22,27-32H2,(H,51,55)(H,52,59)