methyl 4-[4-(1,4-diazepan-1-ylcarbonyl)-2-(2-phenylethanoylamino)phenyl]-1,4-diazepane-1-carboxylate

Systemtic Name: methyl 4-[4-(1,4-diazepan-1-ylcarbonyl)-2-(2-phenylethanoylamino)phenyl]-1,4-diazepane-1-carboxylate Openeye Name: methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-[(2-phenylacetyl)amino]phenyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[4-[1,4-diazepan-1-yl(oxo)methyl]-2-[(1-oxo-2-phenylethyl)amino]phenyl]-1,4-diazepane-1-carboxylic acid methyl ester IUPAC Name: methyl 4-[4-(1,4-diazepane-1-carbonyl)-2-[(2-phenylacetyl)amino]phenyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[4-(1,4-diazepane-1-carbonyl)-2-[(2-phenylacetyl)amino]phenyl]-1,4-diazepane-1-carboxylic acid methyl ester Formula: C27H35N5O4 MolecularWeight: 493.5979

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)N3CCCNCC3)NC(=O)CC4=CC=CC=C4

Isomeric SMILES

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)N3CCCNCC3)NC(=O)CC4=CC=CC=C4

InChI

InChI=1S/C27H35N5O4/c1-36-27(35)32-15-6-14-30(17-18-32)24-10-9-22(26(34)31-13-5-11-28-12-16-31)20-23(24)29-25(33)19-21-7-3-2-4-8-21/h2-4,7-10,20,28H,5-6,11-19H2,1H3,(H,29,33)