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    HMCLAGFKTYIJCB-YHJOQWEYSA-N manufacturers and suppliers on PharmaCompass

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    HMCLAGFKTYIJCB-YHJOQWEYSA-N

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    HMCLAGFKTYIJCB-YHJOQWEYSA-N
    Also known as: Chembl2131388, Chebi:127180, Brd-k27064849-001-01-3, Q27219525
    Molecular Formula
    C36H39F3N4O4
    Molecular Weight
    648.7  g/mol
    InChI Key
    HMCLAGFKTYIJCB-YHJOQWEYSA-N
    1 2D Structure

    HMCLAGFKTYIJCB-YHJOQWEYSA-N

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea
    2.1.2 InChI
    InChI=1S/C36H39F3N4O4/c1-23-19-43(24(2)22-44)34(45)18-27-17-29(40-35(46)41-31-10-6-8-26-7-4-5-9-30(26)31)15-16-32(27)47-33(23)21-42(3)20-25-11-13-28(14-12-25)36(37,38)39/h4-17,23-24,33,44H,18-22H2,1-3H3,(H2,40,41,46)/t23-,24-,33+/m0/s1
    2.1.3 InChI Key
    HMCLAGFKTYIJCB-YHJOQWEYSA-N
    2.1.4 Canonical SMILES
    CC1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)OC1CN(C)CC5=CC=C(C=C5)C(F)(F)F)C(C)CO
    2.1.5 Isomeric SMILES
    C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)O[C@@H]1CN(C)CC5=CC=C(C=C5)C(F)(F)F)[C@@H](C)CO
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Chembl2131388

    2. Chebi:127180

    3. Brd-k27064849-001-01-3

    4. Q27219525

    2.3 Create Date
    2009-12-18
    3 Chemical and Physical Properties
    Molecular Weight 648.7 g/mol
    Molecular Formula C36H39F3N4O4
    XLogP35.9
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count8
    Exact Mass648.29234022 g/mol
    Monoisotopic Mass648.29234022 g/mol
    Topological Polar Surface Area94.1 Ų
    Heavy Atom Count47
    Formal Charge0
    Complexity1020
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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