(alphaR,gammaS)-gamma-[(3-Carboxy-1-oxopropyl)amino]-alpha-methyl-[1,1'-biphenyl]-4-pentanoic acid 4-ethyl ester calcium salt (2:1)

Chemistry, 2 End Use API, 22 Related Intermediates

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(alphaR,gammaS)-gamma-[(3-Carboxy-1-oxopropyl)amino]-alpha-methyl-[1,1

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

(alphaR,gammaS)-gamma-[(3-Carboxy-1-oxopropyl)amino]-alpha-methyl-[1,1

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

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Beijing Mesochem Technology

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AHU-377 Hemicalcium salt

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CAS Number

CAS-1369773-39-6

End Use API

LCZ 696

About the Company

Beijing Mesochem Technology Co. Ltd., which is located in the national economic and technological develop...

Beijing Mesochem Technology Co. Ltd., which is located in the national economic and technological development area of Yizhuang, China, manufactures pharmaceutical chemicals, fine chemicals and fundamental chemical materials. It has an efficient research and development team. Beijing Mesochem provides its customers customized development, craft optimization, contract customization and outsourcing services. The company has a well-established industrial base in Weinan, Shanxi Province. The production base features a 20,000 ㎡ plant with a production capacity of over 8,000 MT per year.

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Bulat Pharmaceutical

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4-(((2S.4R)-1-([1,1'-biphenyI]-4-yI)- (AHU-377)

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CAS Number

1369773-39-6

End Use API

Sacubitril Sodium

About the Company

Bulat Pharmaceutical is a fast growing pharmaceutical company, founded in the year 2017, Bulat Pharmaceut...

Bulat Pharmaceutical is a fast growing pharmaceutical company, founded in the year 2017, Bulat Pharmaceutical is engaged in the manufacturing and sales of high quality APIs and Intermediates.

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