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    Fosgonimeton

    DEVELOPMENTS

    DIGITAL CONTENT

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    2D Structure
    Also known as: Fosgonimeton [inn], Fosgonimeton [usan], H91oa9858j, 2093305-05-4, Unii-h91oa9858j, Ath-1017 free acid
    Molecular Formula
    C27H45N4O8P
    Molecular Weight
    584.6  g/mol
    InChI Key
    MBYDCPOKVKDSFD-JTJYXVOQSA-N
    FDA UNII
    H91OA9858J
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [4-[(2S)-3-[[(2S,3S)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphate
    2.1.2 InChI
    InChI=1S/C27H45N4O8P/c1-4-6-8-12-24(33)30-22(18-20-13-15-21(16-14-20)39-40(36,37)38)26(34)31-25(19(3)5-2)27(35)29-17-10-7-9-11-23(28)32/h13-16,19,22,25H,4-12,17-18H2,1-3H3,(H2,28,32)(H,29,35)(H,30,33)(H,31,34)(H2,36,37,38)/t19-,22-,25-/m0/s1
    2.1.3 InChI Key
    MBYDCPOKVKDSFD-JTJYXVOQSA-N
    2.1.4 Canonical SMILES
    CCCCCC(=O)NC(CC1=CC=C(C=C1)OP(=O)(O)O)C(=O)NC(C(C)CC)C(=O)NCCCCCC(=O)N
    2.1.5 Isomeric SMILES
    CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)OP(=O)(O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCCCCCC(=O)N
    2.2 Other Identifiers
    2.2.1 UNII
    H91OA9858J
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Fosgonimeton [inn]

    2. Fosgonimeton [usan]

    3. H91oa9858j

    4. 2093305-05-4

    5. Unii-h91oa9858j

    6. Ath-1017 Free Acid

    7. Ndx-1017 Free Acid

    8. Who 11782

    9. Hy-132814

    10. Cs-0204081

    11. L-isoleucinamide, O-(phosphono-kappao)-n-(1-oxohexyl)-l-tyrosyl-n-(6-amino-6-oxohexyl)-

    12. L-isoleucinamide, O-(phosphono-kappao)-n-(1-oxohexyl)-l-tyrosyl-n-(6-amino-6-oxohexyl)-,

    13. Dihydrogen 4-[(2s)-3-({(2s,3s)-1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl}amino)-2-hexanamido-3-oxopropyl]phenyl Phosphate

    2.4 Create Date
    2021-09-16
    3 Chemical and Physical Properties
    Molecular Weight 584.6 g/mol
    Molecular Formula C27H45N4O8P
    XLogP32.1
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count20
    Exact Mass584.29750140 g/mol
    Monoisotopic Mass584.29750140 g/mol
    Topological Polar Surface Area197 Ų
    Heavy Atom Count40
    Formal Charge0
    Complexity844
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1