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    CAS 141109-12-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 141109-12-8, (r)-tetrahydropapaverine n-acetyl-l-leucinate, R-tetrahydropapaverine-n-acety-l-leucinate, L-leucine, n-acetyl-, compd. with (1r)-1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinoline (1:1), (r)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline acetyl-l-leucinate, (2s)-2-acetamido-4-methylpentanoic acid;(1r)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
    Molecular Formula
    C28H40N2O7
    Molecular Weight
    516.6  g/mol
    InChI Key
    LMGYIXCUQYTPKM-NDOMUHJGSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-acetamido-4-methylpentanoic acid;(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
    2.1.2 InChI
    InChI=1S/C20H25NO4.C8H15NO3/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-5(2)4-7(8(11)12)9-6(3)10/h5-6,10-12,16,21H,7-9H2,1-4H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t16-;7-/m10/s1
    2.1.3 InChI Key
    LMGYIXCUQYTPKM-NDOMUHJGSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)O)NC(=O)C.COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)OC)OC
    2.1.5 Isomeric SMILES
    CC(C)C[C@@H](C(=O)O)NC(=O)C.COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)OC)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 141109-12-8

    2. (r)-tetrahydropapaverine N-acetyl-l-leucinate

    3. R-tetrahydropapaverine-n-acety-l-leucinate

    4. L-leucine, N-acetyl-, Compd. With (1r)-1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinoline (1:1)

    5. (r)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline Acetyl-l-leucinate

    6. (2s)-2-acetamido-4-methylpentanoic Acid;(1r)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

    7. Mfcd11973628

    8. Akos015900369

    9. As-75088

    10. F15233

    11. Q-101022

    12. (1r)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline; (2s)-2-acetamido-4-methylpentanoic Acid

    2.3 Create Date
    2011-05-03
    3 Chemical and Physical Properties
    Molecular Weight 516.6 g/mol
    Molecular Formula C28H40N2O7
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count10
    Exact Mass516.28355162 g/mol
    Monoisotopic Mass516.28355162 g/mol
    Topological Polar Surface Area115 Ų
    Heavy Atom Count37
    Formal Charge0
    Complexity584
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2