tert-butyl 2-[4-({4-methyl-6-[1-(2H3)methyl-1H-1,3-benzodiazol-2-yl]-2-propyl-1H-1,3-benzodiazol-1-yl}methyl)phenyl]benzoate

• ChemBase ID: 178126
• Molecular Formular: C37H38N4O2
• Molecular Mass: 570.72322
• Monoisotopic Mass: 570.29947648
• SMILES: c1cccc2c1nc(n2C)c1cc2c(c(c1)C)nc(n2Cc1ccc(cc1)c1ccccc1C(=O)OC(C)(C)C)CCC
• Canonical SMILES: CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)OC(C)(C)C)cc(cc2C)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C37H38N4O2/c1-7-12-33-39-34-24(2)21-27(35-38-30-15-10-11-16-31(30)40(35)6)22-32(34)41(33)23-25-17-19-26(20-18-25)28-13-8-9-14-29(28)36(42)43-37(3,4)5/h8-11,13-22H,7,12,23H2,1-6H3
• InChIKey: JSCFLEBEWCTASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[4-({4-methyl-6-[1-(^2H₃)methyl-1H-1,3-benzodiazol-2-yl]-2-propyl-1H-1,3-benzodiazol-1-yl}methyl)phenyl]benzoate
• IUPAC Traditional name: tert-butyl 2-[4-({4-methyl-6-[1-(^2H₃)methyl-1,3-benzodiazol-2-yl]-2-propyl-1,3-benzodiazol-1-yl}methyl)phenyl]benzoate
• Synonyms: Telmisartan-d3 tert-Butyl Ester; 4'-[(1,4'-Dimethyl-2'-propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl-d3]-[1,1'-biphenyl]-2-carboxylic Acid 1,1-Dimethylethyl Ester; Telmisartan Impurity C-d3

Database IDs

• PubChem SID: 164234036
• PubChem CID: 71752347

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.516483
• LogD (pH = 7.4): 9.20688
• Log P: 9.22861
• Molar Refractivity: 183.0635 cm^3
• Polarizability: 70.75279 Å^3
• Polar Surface Area: 61.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T017032

Labelled Telmisartan tert-Butyl Ester (T017030). Telmisartan tert-Butyl Ester is an impurity of Telmisartan (T017000). Telmisartan impurity C.

REFERENCES

• Ruth, R., et al.: J. Med. Chem., 39, 625 (1996)
• Merlos, M., et al.: J. Drugs Future, 22, 1112 (1996)
• Battershill, A., et al.: J. Drugs, 66, 51 (1996)