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    MFCD28137893

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: 1369773-39-6, Sacubitril hemicalcium salt, Ahu-377 calcium salt, 8f45hcq47q, Unii-8f45hcq47q, 4-(((2s,4r)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl)amino)-4-oxobutanoic acid calcium salt,
    Molecular Formula
    C48H56CaN2O10
    Molecular Weight
    861.0  g/mol
    InChI Key
    DDLCKLBRBPYKQS-OXXXZDCLSA-L
    FDA UNII
    8F45HCQ47Q
    Sacubitril Calcium is the calcium alt form of sacubitril, a neprilysn (NEP) inhibitor prodrug with natriuretic activity. Upon administration, sacubitril is metabolized by esterases to its active metabolite, sacubitrilat, which inhibits NEP, a neutral endopeptidase that cleaves natriuretic peptides such as atrial natriuretic peptide (ANP), brain natriuretic peptide (BNP), and c-type natriuretic peptide (CNP), as well as certain vasoconstricting peptides including as angiotensin I and II, and endothelin-1. Additionally, sacubitrilat may inhibit NEP-mediated catabolism of certain peptide-based agents, thereby improving their in vivo stability and increasing tumor cell exposure.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    calcium bis(4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate)
    2.1.2 InChI
    InChI=1S/2C24H29NO5.Ca/c2*1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;/h2*4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);/q;;+2/p-2/t2*17-,21+;/m11./s1
    2.1.3 InChI Key
    DDLCKLBRBPYKQS-OXXXZDCLSA-L
    2.2 Other Identifiers
    2.2.1 UNII
    8F45HCQ47Q
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1369773-39-6

    2. Sacubitril Hemicalcium Salt

    3. Ahu-377 Calcium Salt

    4. 8f45hcq47q

    5. Unii-8f45hcq47q

    6. 4-(((2s,4r)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl)amino)-4-oxobutanoic Acid Calcium Salt,

    7. Refchem:180797

    8. Ahu-377 Hemicalcium Salt

    9. Calcium 4-(((2s,4r)-1-([1,1'-biphenyl]-4-yl)-5-ethoxy-4-methyl-5-oxopentan-2-yl)amino)-4-oxobutanoate

    10. Ahu-377 (hemicalcium Salt)

    11. Calcium;4-[[(2s,4r)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate

    12. Mfcd28137893

    13. (1,1'-biphenyl)-4-pentanoic Acid, Gamma-((3-carboxy-1-oxopropyl)amino)-alpha-methyl-, 4-ethyl Ester, Calcium Salt (2:1), (alphar,gammas)-

    14. [1,1'-biphenyl]-4-pentanoic Acid, Gamma-[(3-carboxy-1-oxopropyl)amino]-alpha-methyl-, 4-ethyl Ester, Calcium Salt (2:1), (alphar,gammas)-

    15. Ahu-377 Hemicalcium

    16. Ahu377 Hemicalcium Salt

    17. Ahu-377 Hemicalcium Salt?

    18. Orb1303069

    19. Schembl29490800

    20. Dtxsid601032228

    21. Glxc-08071

    22. Lcz-696 Impurity 29 Calcium Salt

    23. Akos027470283

    24. Sacubitril Valsartan Sodium (lcz696)

    25. Ac-28898

    26. As-80240

    27. Calcium Bis(3-{[(2s,4r)-1-{[1,1'-biphenyl]-4-yl}-5-ethoxy-4-methyl-5-oxopentan-2-yl]carbamoyl}propanoate)

    28. Fh139149

    29. Ns00078648

    30. (1,1'-biphenyl)-4-pentanoic Acid, .gamma.-((3-carboxy-1-oxopropyl)amino)-.alpha.-methyl-, 4-ethyl Ester, Calcium Salt (2:1), (.alpha.r,.gamma.s)-

    31. (2r,4s)-5-(biphenyl-4-yl)-4-[(3-carboxypropionyl)amino]-2-methylpentanoic Acid Ethyl Ester Calcium

    32. [1,1'-biphenyl]-4-pentanoic Acid,

    33. A-[(3-carboxy-1-oxopropyl)amino]-

    34. A-methyl-, 4-ethyl Ester, Calcium Salt (2:1), (

    35. Ar,

    36. As)-

    2.4 Create Date
    2015-11-26
    3 Chemical and Physical Properties
    Molecular Weight 861.0 g/mol
    Molecular Formula C48H56CaN2O10
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count22
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area191
    Heavy Atom Count61
    Formal Charge0
    Complexity544
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3
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