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    CAS 172875-59-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 172875-59-1, Ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate, Ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-((2'-(2-trityl-2h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-1h-imidazole-5-carboxylate, N-tritylolmesartan ethyl ester (4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1h-imidazole-5-carboxylic acid ethyl ester), Schembl991961, 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1h-imidazole-5-carboxylic acid ethyl ester
    Molecular Formula
    C45H44N6O3
    Molecular Weight
    716.9  g/mol
    InChI Key
    PKLGOYACZYXKDL-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
    2.1.2 InChI
    InChI=1S/C45H44N6O3/c1-5-18-39-46-41(44(3,4)53)40(43(52)54-6-2)50(39)31-32-27-29-33(30-28-32)37-25-16-17-26-38(37)42-47-49-51(48-42)45(34-19-10-7-11-20-34,35-21-12-8-13-22-35)36-23-14-9-15-24-36/h7-17,19-30,53H,5-6,18,31H2,1-4H3
    2.1.3 InChI Key
    PKLGOYACZYXKDL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN(N=N4)C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C(=O)OCC)C(C)(C)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 172875-59-1

    2. Ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

    3. Ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-((2'-(2-trityl-2h-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-1h-imidazole-5-carboxylate

    4. N-tritylolmesartan Ethyl Ester (4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1h-imidazole-5-carboxylic Acid Ethyl Ester)

    5. Schembl991961

    6. 4-(1-hydroxy-1-methylethyl)-2-propyl-1-[[2'-[2-(triphenylmethyl)-2h-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1h-imidazole-5-carboxylic Acid Ethyl Ester

    7. 4-(2-hydroxypropane-2-yl)-2-propyl-1-[[2'-(2-trityl-2h-tetrazole-5-yl)biphenyl-4-yl]methyl]-1h-imidazole-5-carboxylic Acid Ethyl Ester

    8. Ethyl 4-(2-hydroxypropan-2-yl)-2-propyl-1-((2'-(2-trityl-2h-tetrazol-5-yl)biphenyl-4-yl)methyl)-1h-imidazole-5-carboxylate

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 716.9 g/mol
    Molecular Formula C45H44N6O3
    XLogP39.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count14
    Exact Mass716.34748929 g/mol
    Monoisotopic Mass716.34748929 g/mol
    Topological Polar Surface Area108 Ų
    Heavy Atom Count54
    Formal Charge0
    Complexity1110
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1