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    Technical details about CAS 137863-17-3, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 137863-17-3

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    2D Structure
    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

    2D Structure

    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 Weight 449.5 g/mol
    Molecular Formula C25H31N5O3
    XLogP34.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count11
    Exact Mass449.24268987 g/mol
    Monoisotopic Mass449.24268987 g/mol
    Topological Polar Surface Area101 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity623
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1