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    CAS 265989-34-2

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
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    2D Structure
    Also known as: 125971-95-1, Tert-butyl (4r,6r)-2-[[[6-(2-4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate, Tert-butyl 2-((4r,6r)-6-(2-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate, 0pta8hgh1f, Tert-butyl 2-[(4r,6r)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate, 1001659-85-3
    Molecular Formula
    C40H47FN2O5
    Molecular Weight
    654.8  g/mol
    InChI Key
    NPPZOMYSGNZDKY-ROJLCIKYSA-N
    FDA UNII
    0PTA8HGH1F
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
    2.1.2 InChI
    InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)/t31-,32-/m1/s1
    2.1.3 InChI Key
    NPPZOMYSGNZDKY-ROJLCIKYSA-N
    2.1.4 Canonical SMILES
    CC(C)C1=C(C(=C(N1CCC2CC(OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5
    2.1.5 Isomeric SMILES
    CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)OC(C)(C)C)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5
    2.2 Other Identifiers
    2.2.1 UNII
    0PTA8HGH1F
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 125971-95-1

    2. Tert-butyl (4r,6r)-2-[[[6-(2-4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

    3. Tert-butyl 2-((4r,6r)-6-(2-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

    4. 0pta8hgh1f

    5. Tert-butyl 2-[(4r,6r)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

    6. 1001659-85-3

    7. 1,3-dioxane-4-acetic Acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl Ester, (4r,6r)-

    8. Tert-butyl (4r,6r)-2-[6-[2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

    9. 1,3-dioxane-4-acetic Acid, 6-(2-(2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-, 1,1-dimethylethyl Ester, (4r,6r)-

    10. 1,3-dioxane-4-acetic Acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl Ester, (4r,6r)-rel-

    11. (4r-cis)-1,1-dimethylethyl-6-[2-[2-(4-fluorophenyl)-5-(1-isopropyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

    12. Mfcd04039904

    13. Tert-butyl (4r,6r)-2-(((6-(2-4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

    14. Unii-0pta8hgh1f

    15. Ec 700-258-0

    16. Schembl583215

    17. Atorvastatin Related Compound I

    18. Dtxsid70436296

    19. Tert-butyl 2-((4r,6r)-6-(2-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenyl-caramoyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate

    20. Zinc67664898

    21. Akos015900092

    22. Am90283

    23. (4r,6r)-6-(2-(2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-dimethylethyl Ester

    24. Ac-15555

    25. Ds-13827

    26. Tert-butyl (4r,6r)-6-[2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1-pyrrolyl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

    27. Hy-135380

    28. Cs-0112186

    29. T70179

    30. Atorvastatin Related Compound I [usp-rs]

    31. 971c951

    32. A805449

    33. J-005310

    34. Atorvastatin Related Compound I [usp Impurity]

    35. Atorvastatin Related Compound I, United States Pharmacopeia (usp) Reference Standard

    36. (4r,6r)-6-[2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1h-pyrrole-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid Tert-butyl Ester

    37. (4r-cis)-1,1-dimethylethyl 6-[2[2-(4-fluoro-phenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino) -carbonyl]-1h-pyrrol-1-yl]ethyl]2,2-dimethyl-1,3-dioxane-4-acetate

    38. (4r-cis)-1,1-dimethylethyl 6-[2[2-(4-fluoro-phenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)-carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

    39. (4r-cis)-1,1-dimethylethyl 6-[2[2-(4-fluorophenyl)-5-(1-methyl-ethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

    40. (4r-cis)-1,1-dimethylethyl 6-[2[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h -pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

    41. (4r-cis)-1,1-dimethylethyl 6-[2[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

    42. (4r-cis)-1,1-dimethylethyl 6-[2[2-(4fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl] Ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

    43. (4r-cis)-1,1-dimethylethyl-6-[2-(4-fluorophenyl)-5-(1-isopropyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

    44. (4r-cis)-6-[2-[3-phenyl-4-(phenylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-pyrrol-1-yl]-ethyl]-2,2-dimethyl-[1,3]-dioxane-4-yl-acetic Acid Tert-butyl Ester

    45. (4r-cis)-6-[2-[3-phenyl-4-(phenylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-pyrrol-1-yl]-ethyl]-2,2-dimethyl-[1,3]-dioxane-4-yl-acetic Acid Tertiary Butyl Ester

    46. (6-{2-[3-(4-phenylcarbamoyl)-5-(4-fluoro-phenyl)-2-isopropyl-4-phenyl-d5-pyrrol-1-yl]-ethyl}-2,2-dimethyl-[1,3]-dioxane-4-yl)-acetic Acid,tert-butyl Ester

    47. (r-cis)-1,1dimethylethyl 6-[2[2-(4-fluorophenyl)-5-(1-methyl-ethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrol-1yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

    48. 1,1-dimethylethyl (4r,6r)-6-(2-(2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

    49. 1,1-dimethylethyl (4r-cis)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1-h-pyrrol-1-yl]ethyl]-2,2-di-methyl-1,3-dioxane-4-acetate

    50. 1,1-dimethylethyl (4r-cis)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1-h-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

    51. Atorvastatin Related Compound I, Pharmaceutical Secondary Standard; Certified Reference Material

    52. T-butyl(4r,6r)-2-[6-[2-[2-(4-f-ph)-5-isoprop-3-ph-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-di-me-1,3-dioxan-4-yl]acetate;98%

    53. Tert-butyl ((4r,6r)-6-(2-(3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate, (+)-

    54. Tert-butyl (4r,6r)-2-[[[6-(2-4-fluorophenyl)-5-isopropyl-3-phenyl-4- (phenylcarbamoyl)pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

    55. Tert-butyl (4r,6r)-6-[2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1-pyrrolyl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate, 97%

    56. Tert-butyl [(4r,6r)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1h-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate

    57. Tert-butyl 2-((4r,6r)-6-(2-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1h-pyrrol-1-yl)ethyl)-2,2-dimethyl-1,3-dioxan-4-yl)

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 654.8 g/mol
    Molecular Formula C40H47FN2O5
    XLogP37.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count12
    Exact Mass654.34690077 g/mol
    Monoisotopic Mass654.34690077 g/mol
    Topological Polar Surface Area78.8 Ų
    Heavy Atom Count48
    Formal Charge0
    Complexity1040
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1