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

• ChemBase ID: 166241
• Molecular Formular: C51H46N6O5
• Molecular Mass: 822.94814
• Monoisotopic Mass: 822.3529686
• SMILES: c1ccc(c2c1nc(n2Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C)C(=O)OC(OC(=O)OC1CCCCC1)C
• Canonical SMILES: CC(OC(=O)c1cccc2c1n(Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)c(n2)C)OC(=O)OC1CCCCC1
• InChI: InChI=1S/C51H46N6O5/c1-35-52-46-29-17-28-45(49(58)60-36(2)61-50(59)62-42-24-13-6-14-25-42)47(46)56(35)34-37-30-32-38(33-31-37)43-26-15-16-27-44(43)48-53-54-55-57(48)51(39-18-7-3-8-19-39,40-20-9-4-10-21-40)41-22-11-5-12-23-41/h3-5,7-12,15-23,26-33,36,42H,6,13-14,24-25,34H2,1-2H3
• InChIKey: USBXIOFSDDKTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-methyl-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-1,3-benzodiazole-7-carboxylate
• IUPAC Traditional name: 1-{[(cyclohexyloxy)carbonyl]oxy}ethyl 2-methyl-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1,3-benzodiazole-4-carboxylate
• Synonyms: 2-Methyl-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic Acid 1-[[(Cyclohexyloxy)carbonyl]oxy]ethyl Ester; 2-Desethoxy-2-methyl N-Trityl Candesartan Cilexetil

Database IDs

• CAS Number: 1217094-48-8
• PubChem SID: 162260374
• PubChem CID: 57369153

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 11.96554
• LogD (pH = 7.4): 12.05062
• Log P: 12.05183
• Molar Refractivity: 261.4418 cm^3
• Polarizability: 94.51836 Å^3
• Polar Surface Area: 123.25 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D289745

Candesartan Cilexetil derivative.