CAS 137863-17-3

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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26 Related Intermediates

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3 Intermediates

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Chemistry

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Also known as: 137863-17-3, Valsartan methyl ester, Valsartan impurity e, Valsartan related compound e, N-(1-oxopentyl)-n-((2'-(2h-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-l-valine methyl ester, Methyl (2s)-3-methyl-2-[pentanoyl-[[4-[2-(2h-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate

Molecular Formula

C₂₅H₃₁N₅O₃

Molecular Weight

449.5 g/mol

InChI Key

UJTNRXYTECQKFO-QHCPKHFHSA-N

FDA UNII

7BZQ418Z0J

1 2D Structure

CAS 137863-17-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate

2.1.2 InChI

InChI=1S/C25H31N5O3/c1-5-6-11-22(31)30(23(17(2)3)25(32)33-4)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24-26-28-29-27-24/h7-10,12-15,17,23H,5-6,11,16H2,1-4H3,(H,26,27,28,29)/t23-/m0/s1

2.1.3 InChI Key

UJTNRXYTECQKFO-QHCPKHFHSA-N

2.1.4 Canonical SMILES

CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)OC

2.1.5 Isomeric SMILES

CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)OC

2.2 Other Identifiers

2.2.1 UNII

7BZQ418Z0J

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 137863-17-3

2. Valsartan Methyl Ester

3. Valsartan Impurity E

4. Valsartan Related Compound E

5. N-(1-oxopentyl)-n-((2'-(2h-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-l-valine Methyl Ester

6. Methyl (2s)-3-methyl-2-[pentanoyl-[[4-[2-(2h-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate

7. 7bzq418z0j

8. Chembl326349

9. L-valine, N-(1-oxopentyl)-n-((2'-(2h-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-, Methyl Ester

10. L-valine, N-(1-oxopentyl)-n-[[2'-(2h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-, Methyl Ester

11. Unii-7bzq418z0j

12. Valsartan Impurity E [usp-mc]

13. Schembl2251

14. Schembl21619424

15. Dtxsid50468616

16. Bdbm50282365

17. Zinc27079783

18. Akos015899737

19. Akos037647709

20. As-74538

21. Valsartan Related Compound E [usp-rs]

22. D92869

23. A886382

24. Q27268035

25. Methyl N-pentanoyl-n-{[2'-(1h-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl}-l-valinate

26. Methyl N-pentanoyl-n-{[2'-(2h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-l-valinate

27. N-valeryl-n-[(2'-(1h-tetrazol-5-yl)biphenyl-4-yl)methyl]-(l)-valine Methyl Ester

28. (2s)-2-[pentanoyl[[2'-(1h-tetrazole-5-yl)biphenyl-4-yl]methyl]amino]-3-methylbutyric Acid Methyl Ester

29. (s)-3-methyl-2-{pentanoyl-[2''-(1h-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amino}-butyric Acid Methyl Ester

30. (s)-methyl 2-(n-((2\'-(1h-tetrazol-5-yl)-[1,1\'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoate

31. (s)-methyl2-(n-((2'-(1h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoate

32. L-valine,n-(1-oxopentyl)-n-[[2'-(2h-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-,methylester

33. Methyl (2s)-3-methyl-2-(n-{[2'-(2h-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)butanoate

34. Methyl (2s)-3-methyl-2-[n-({4-[2-(1h-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoate

35. Methyl (2s)-3-methyl-2-[pentanoyl-[[4-[2-(1h-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate

36. N-[2 Inverted Exclamation Mark -(1h-tetrazol-5-yl)biphenyl-4-yl Methyl]-n-valeryl-(l)-valine Methyl Ester

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₁N₅O₃
Molecular Weight	449.5 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	449.24268987 g/mol
Monoisotopic Mass	449.24268987 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	623
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1