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    OTT166

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    PharmaCompass
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    2D Structure
    Also known as: Ott166, Ott-166, Sf-0166, 1-hydroxy-2-methylpropan-2-aminium (s)-3-(6-(difluoromethoxy)pyridin-3-yl)-3-(oxo-2-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoate
    Molecular Formula
    C27H38F2N6O5
    Molecular Weight
    564.6  g/mol
    InChI Key
    JXIBMMTVMVUJOQ-FERBBOLQSA-N
    FDA UNII
    07GC9H6E6F
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-amino-2-methylpropan-1-ol;(3S)-3-[6-(difluoromethoxy)pyridin-3-yl]-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
    2.1.2 InChI
    InChI=1S/C23H27F2N5O4.C4H11NO/c24-22(25)34-19-8-6-16(14-27-19)18(13-20(31)32)30-12-11-29(23(30)33)10-2-4-17-7-5-15-3-1-9-26-21(15)28-17;1-4(2,5)3-6/h5-8,14,18,22H,1-4,9-13H2,(H,26,28)(H,31,32);6H,3,5H2,1-2H3/t18-;/m0./s1
    2.1.3 InChI Key
    JXIBMMTVMVUJOQ-FERBBOLQSA-N
    2.1.4 Canonical SMILES
    CC(C)(CO)N.C1CC2=C(NC1)N=C(C=C2)CCCN3CCN(C3=O)C(CC(=O)O)C4=CN=C(C=C4)OC(F)F
    2.1.5 Isomeric SMILES
    CC(C)(CO)N.C1CC2=C(NC1)N=C(C=C2)CCCN3CCN(C3=O)[C@@H](CC(=O)O)C4=CN=C(C=C4)OC(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    07GC9H6E6F
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Ott166

    2. Ott-166

    3. Sf-0166

    4. 1-hydroxy-2-methylpropan-2-aminium (s)-3-(6-(difluoromethoxy)pyridin-3-yl)-3-(oxo-2-3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)imidazolidin-1-yl)propanoate

    2.4 Create Date
    2019-11-19
    3 Chemical and Physical Properties
    Molecular Weight 564.6 g/mol
    Molecular Formula C27H38F2N6O5
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count11
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area154
    Heavy Atom Count40
    Formal Charge0
    Complexity745
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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