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    Lubabegron fumarate

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 1,139Xls

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    2D Structure
    Also known as: Lubabegron fumarate [usan], Lubabegron hemifumarate, 391926-19-5, Ly591281, Ly-591281, 35441865uu
    Molecular Formula
    C62H62N6O10S2
    Molecular Weight
    1115.3  g/mol
    InChI Key
    MEEKSPBNXICJNQ-CXUXXADZSA-N
    FDA UNII
    35441865UU
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-but-2-enedioic acid;2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile
    2.1.2 InChI
    InChI=1S/2C29H29N3O3S.C4H4O4/c2*1-29(2,17-21-11-13-24(14-12-21)35-28-22(18-30)7-5-15-31-28)32-19-23(33)20-34-26-9-4-3-8-25(26)27-10-6-16-36-27;5-3(6)1-2-4(7)8/h2*3-16,23,32-33H,17,19-20H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*23-;/m00./s1
    2.1.3 InChI Key
    MEEKSPBNXICJNQ-CXUXXADZSA-N
    2.1.4 Canonical SMILES
    CC(C)(CC1=CC=C(C=C1)OC2=C(C=CC=N2)C#N)NCC(COC3=CC=CC=C3C4=CC=CS4)O.CC(C)(CC1=CC=C(C=C1)OC2=C(C=CC=N2)C#N)NCC(COC3=CC=CC=C3C4=CC=CS4)O.C(=CC(=O)O)C(=O)O
    2.1.5 Isomeric SMILES
    CC(C)(CC1=CC=C(C=C1)OC2=C(C=CC=N2)C#N)NC[C@@H](COC3=CC=CC=C3C4=CC=CS4)O.CC(C)(CC1=CC=C(C=C1)OC2=C(C=CC=N2)C#N)NC[C@@H](COC3=CC=CC=C3C4=CC=CS4)O.C(=C/C(=O)O)\C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    35441865UU
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Lubabegron Fumarate [usan]

    2. Lubabegron Hemifumarate

    3. 391926-19-5

    4. Ly591281

    5. Ly-591281

    6. 35441865uu

    7. Lubabegron Fumarate (usan)

    8. Unii-35441865uu

    9. Chembl2364616

    10. D10645

    11. Q27256417

    12. 3-pyridinecarbonitrile, 2-(4-(2-(((2s)-2-hydroxy-3-(2-(2-thienyl)phenoxy)propyl)amino)-2-methylpropyl)phenoxy)-, (2e)-2-butenedioate (2:1) (salt)

    13. Bis(2-(4-(2-(((2s)-2-hydroxy-3-(2-(thiophen-2-yl)phenoxy)propyl(amino)-2-methylpropyl)phenoxy(pyridine-3-carbonitrile) (2e)-but-2-enedioate

    2.4 Create Date
    2013-07-08
    3 Chemical and Physical Properties
    Molecular Weight 1115.3 g/mol
    Molecular Formula C62H62N6O10S2
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count18
    Rotatable Bond Count24
    Exact Mass1114.39688454 g/mol
    Monoisotopic Mass1114.39688454 g/mol
    Topological Polar Surface Area306 Ų
    Heavy Atom Count80
    Formal Charge0
    Complexity824
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3