methyl 4-[4-[(4-azanylcyclohexyl)carbamoyl]-2-benzamido-phenyl]-1,4-diazepane-1-carboxylate

Systemtic Name: methyl 4-[4-[(4-azanylcyclohexyl)carbamoyl]-2-benzamido-phenyl]-1,4-diazepane-1-carboxylate Openeye Name: methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-benzamido-phenyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[4-[[(4-aminocyclohexyl)amino]-oxomethyl]-2-benzamidophenyl]-1,4-diazepane-1-carboxylic acid methyl ester IUPAC Name: methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-benzamidophenyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-benzamido-phenyl]-1,4-diazepane-1-carboxylic acid methyl ester Formula: C27H35N5O4 MolecularWeight: 493.5979

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NC3CCC(CC3)N)NC(=O)C4=CC=CC=C4

Isomeric SMILES

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NC3CCC(CC3)N)NC(=O)C4=CC=CC=C4

InChI

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