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    CAS 195435-23-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 195435-23-5, Trityl valsartan, Triphyl valsartan, (2s)-3-methyl-2-[pentanoyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid, L-valine,n-(1-oxopentyl)-n-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-, L-valine, n-(1-oxopentyl)-n-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-
    Molecular Formula
    C43H43N5O3
    Molecular Weight
    677.8  g/mol
    InChI Key
    HQCWKLWGCQAUOU-FAIXQHPJSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
    2.1.2 InChI
    InChI=1S/C43H43N5O3/c1-4-5-25-39(49)47(40(31(2)3)42(50)51)30-32-26-28-33(29-27-32)37-23-15-16-24-38(37)41-44-46-48(45-41)43(34-17-9-6-10-18-34,35-19-11-7-12-20-35)36-21-13-8-14-22-36/h6-24,26-29,31,40H,4-5,25,30H2,1-3H3,(H,50,51)/t40-/m0/s1
    2.1.3 InChI Key
    HQCWKLWGCQAUOU-FAIXQHPJSA-N
    2.1.4 Canonical SMILES
    CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NN(N=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C(C(C)C)C(=O)O
    2.1.5 Isomeric SMILES
    CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NN(N=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)[C@@H](C(C)C)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 195435-23-5

    2. Trityl Valsartan

    3. Triphyl Valsartan

    4. (2s)-3-methyl-2-[pentanoyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic Acid

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

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

    7. Schembl2930427

    8. Bcp13064

    9. Mfcd08460102

    10. Akos024462383

    11. Zinc150340405

    12. Ds-7937

    13. Cs-0103215

    14. D84196

    15. 435t235

    16. 435v235

    17. N-pentanoyl-n-((2'-(2-trityl-2h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-l-valine

    18. (2s)-3-methyl-2-[pentanoyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl] Methyl]amino]butanoic Acid;sodium

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 677.8 g/mol
    Molecular Formula C43H43N5O3
    XLogP39.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count14
    Exact Mass677.33659025 g/mol
    Monoisotopic Mass677.33659025 g/mol
    Topological Polar Surface Area101 Ų
    Heavy Atom Count51
    Formal Charge0
    Complexity1030
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1