CAS 1369773-39-6

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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

CAS 1369773-39-6

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 Formula	C₄₈H₅₆CaN₂O₁₀
Molecular Weight	861.0 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	22
Exact Mass	860.3560868 g/mol
Monoisotopic Mass	860.3560868 g/mol
Topological Polar Surface Area	191 Å²
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