tert-butyl 2-[(4R,6R)-6-[2-(3-{[4-(benzyloxy)phenyl]carbamoyl}-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

• ChemBase ID: 161858
• Molecular Formular: C47H53FN2O6
• Molecular Mass: 760.9319232
• Monoisotopic Mass: 760.38876565
• SMILES: c1(c(c(n(c1C(C)C)CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C)c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccc(cc1)OCc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)C[C@H]1C[C@@H](CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccc(cc2)OCc2ccccc2)OC(O1)(C)C
• InChI: InChI=1S/C47H53FN2O6/c1-31(2)43-42(45(52)49-36-22-24-37(25-23-36)53-30-32-14-10-8-11-15-32)41(33-16-12-9-13-17-33)44(34-18-20-35(48)21-19-34)50(43)27-26-38-28-39(55-47(6,7)54-38)29-40(51)56-46(3,4)5/h8-25,31,38-39H,26-30H2,1-7H3,(H,49,52)/t38-,39-/m1/s1
• InChIKey: LKMXIMMZUBCVBP-LJEWAXOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4R,6R)-6-[2-(3-{[4-(benzyloxy)phenyl]carbamoyl}-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[(4R,6R)-6-[2-(3-{[4-(benzyloxy)phenyl]carbamoyl}-5-(4-fluorophenyl)-2-isopropyl-4-phenylpyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• Synonyms: (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[[[4-(phenylmethoxy)phenyl]amino]carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester; (6-{2-[3-(4-Benzyloxy-phenylcarbamoyl)-5-(4-fluoro-phenyl)-2-isopropyl-4-phenyl-pyrrol-1-yl]-ethyl}-2,2-dimethyl-[1,3]-dioxane-4-yl)-acetic Acid, tert-Butyl Ester

Database IDs

• CAS Number: 163217-68-3
• PubChem SID: 162255993
• PubChem CID: 10605160

CALCULATED PROPERTIES

• Acid pKa: 11.609678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 9.856227
• LogD (pH = 7.4): 9.856201
• Log P: 9.856227
• Molar Refractivity: 220.0559 cm^3
• Polarizability: 86.88081 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B287650

An intermediate of the metabolite of Atorvastin, a selective, competitive HMG-CoA reductase inhibitor. Atorvastin is the only drug in its class specfically indicated for lowering both elevated LDL-cholesterol and triglycerides in patients with hyperchole