(5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-[2-hydroxy(2H6)propan-2-yl]-2-propyl-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carboxylate

• ChemBase ID: 175868
• Molecular Formular: C29H30N6O6
• Molecular Mass: 558.5851
• Monoisotopic Mass: 558.22268271
• SMILES: c1(ccccc1c1n[nH]nn1)c1ccc(cc1)Cn1c(nc(c1C(=O)OCc1oc(=O)oc1C)C(O)(C)C)CCC
• Canonical SMILES: CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)OCc1oc(=O)oc1C)C(O)(C)C
• InChI: InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
• InChIKey: UQGKUQLKSCSZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 4-[2-hydroxy(^2H₆)propan-2-yl]-2-propyl-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carboxylate
• IUPAC Traditional name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-[2-hydroxy(^2H₆)propan-2-yl]-2-propyl-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazole-4-carboxylate
• Synonyms: 4-[1-Hydroxy-1-(methylethyl-d6)]-2-propyl-1-[[2’-(1H-tetazol-5-yl)[1,1’-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylic Acid (5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl Ester; CS-866-d6; Benicar-d6; Olmetec-d6; Olmesartan Medoxomil-d6

Database IDs

• PubChem SID: 164231778
• PubChem CID: 25217284

CALCULATED PROPERTIES

• Acid pKa: 7.399751
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 5.5291805
• LogD (pH = 7.4): 5.25633
• Log P: 5.5455294
• Molar Refractivity: 163.4584 cm^3
• Polarizability: 58.660652 Å^3
• Polar Surface Area: 154.34 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - O550003

Labelled Olmesartan Medoxomil (O550000). Olmesartan Medoxomil is an angiotensin II receptor antagonist. Olmesartan Medoxomil is used as an anti-hypertensive.

REFERENCES

• Yanagisawa, H., et al.: J. Med. Chem., 39, 323 (1996)
• Puchler, K., et al.: J. Hypertens., 15, 1809 (1996)