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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 503155-67-7, Schembl4687916, F18130
    Molecular Formula
    C46H45N7O2
    Molecular Weight
    727.9  g/mol
    InChI Key
    WPSOLPSHOJWQBJ-UHFFFAOYSA-N
    CAS 503155-67-7
    1 2D Structure

    CAS 503155-67-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylacetamide
    2.1.2 InChI
    InChI=1S/C46H45N7O2/c1-5-6-26-42-47-33(2)41(31-43(54)51(3)4)45(55)52(42)32-34-27-29-35(30-28-34)39-24-16-17-25-40(39)44-48-49-50-53(44)46(36-18-10-7-11-19-36,37-20-12-8-13-21-37)38-22-14-9-15-23-38/h7-25,27-30H,5-6,26,31-32H2,1-4H3
    2.1.3 InChI Key
    WPSOLPSHOJWQBJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCC1=NC(=C(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN=NN4C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)CC(=O)N(C)C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 503155-67-7

    2. Schembl4687916

    3. F18130

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 727.9 g/mol
    Molecular Formula C46H45N7O2
    XLogP37.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count13
    Exact Mass727.36347370 g/mol
    Monoisotopic Mass727.36347370 g/mol
    Topological Polar Surface Area96.6 Ų
    Heavy Atom Count55
    Formal Charge0
    Complexity1290
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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