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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

MFCD28137893

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 Formula	C₄₈H₅₆CaN₂O₁₀
Molecular Weight	861.0 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	22
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	191
Heavy Atom Count	61
Formal Charge	0
Complexity	544
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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