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    Technical details about CAS 1369773-39-6, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 1369773-39-6

    BUILDING BLOCK

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    2D Structure
    Also known as: 1369773-39-6, Sacubitril calcium, Sacubitril hemicalcium salt, Ahu-377 calcium salt, 8f45hcq47q, Calcium;4-[[(2s,4r)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoate
    Molecular Formula
    C48H56CaN2O10
    Molecular Weight
    861.0  g/mol
    InChI Key
    DDLCKLBRBPYKQS-OXXXZDCLSA-L
    FDA UNII
    8F45HCQ47Q
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    calcium;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
    2.1.4 Canonical SMILES
    CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].[Ca+2]
    2.1.5 Isomeric SMILES
    CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)[O-].[Ca+2]
    2.2 Other Identifiers
    2.2.1 UNII
    8F45HCQ47Q
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1369773-39-6

    2. Sacubitril Calcium

    3. Sacubitril Hemicalcium Salt

    4. Ahu-377 Calcium Salt

    5. 8f45hcq47q

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

    7. Ahu-377 (hemicalcium Salt)

    8. 4-(((2s,4r)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl)amino)-4-oxobutanoic Acid Calcium Salt,

    9. (1,1'-biphenyl)-4-pentanoic Acid, Gamma-((3-carboxy-1-oxopropyl)amino)-alpha-methyl-, 4-ethyl Ester, Calcium Salt (2:1), (alphar,gammas)-

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

    11. Unii-8f45hcq47q

    12. Dtxsid601032228

    13. Akos027470283

    14. Ac-28898

    15. As-80240

    16. (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)-

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

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

    19. Ethyl (?r,?s)-?-[(3-carboxy-1-oxopropyl)amino]-?-methyl-[1,1'-biphenyl]-4-pentanoate Hemicalcium Salt

    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 Mass860.3560868 g/mol
    Monoisotopic Mass860.3560868 g/mol
    Topological Polar Surface Area191 Ų
    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