ethyl 1-[(4-{2-[1-(1-{[(cyclohexyloxy)carbonyl]oxy}ethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-2-ethoxy-1H-1,3-benzodiazole-7-carboxylate

• ChemBase ID: 164758
• Molecular Formular: C35H38N6O6
• Molecular Mass: 638.71282
• Monoisotopic Mass: 638.28528297
• SMILES: c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1nnnn1C(OC(=O)OC1CCCCC1)C)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccc2c1n(Cc1ccc(cc1)c1ccccc1c1nnnn1C(OC(=O)OC1CCCCC1)C)c(n2)OCC
• InChI: InChI=1S/C35H38N6O6/c1-4-44-33(42)29-16-11-17-30-31(29)40(34(36-30)45-5-2)22-24-18-20-25(21-19-24)27-14-9-10-15-28(27)32-37-38-39-41(32)23(3)46-35(43)47-26-12-7-6-8-13-26/h9-11,14-21,23,26H,4-8,12-13,22H2,1-3H3
• InChIKey: SJAVCSABPBKRNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(4-{2-[1-(1-{[(cyclohexyloxy)carbonyl]oxy}ethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-2-ethoxy-1H-1,3-benzodiazole-7-carboxylate
• IUPAC Traditional name: ethyl 3-[(4-{2-[1-(1-{[(cyclohexyloxy)carbonyl]oxy}ethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-2-ethoxy-1,3-benzodiazole-4-carboxylate
• Synonyms: Ethyl-1-([2’-[1-(1-[[(Cyclohexyloxy)carbonyl]oxy]ethyl]-1H-tetrazol-5-yl]biphenyl-4-yl]methyl)-2-ethoxy-1H-benzimidazole-7-carboxylate; N-Cilexetil Candesartan Ethyl Ester

Database IDs

• PubChem SID: 162258893
• PubChem CID: 71314866

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 8.01193
• LogD (pH = 7.4): 8.012004
• Log P: 8.012005
• Molar Refractivity: 197.3846 cm^3
• Polarizability: 70.21725 Å^3
• Polar Surface Area: 132.48 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C441280

N-Cilexetil Candesartan Ethyl Ester is an impurity of Candesartan Cilexetil (C175580).

REFERENCES

• Chiu, A.T., et al.: Eur. J. Pharmacol., 157, 13 (1988)
• Wong, P.C., et al.: J. Pharmacol. Exp. Ther., 259, 861 (1988)