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    N-Acetylmuramyl-Threonyl-Isoglutamine

    PharmaCompass
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    2D Structure
    Also known as: 66112-59-2, Ac-muramyl-thr-d-glu-nh2, (4r)-4-[[(2s,3r)-2-[[(2r)-2-[(3r,4r,5s,6r)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid, Temurtide (usan/inn), Chembl3989635, Mfcd00878624
    Molecular Formula
    C20H34N4O12
    Molecular Weight
    522.5  g/mol
    InChI Key
    JJSYIUAIQSRVQR-BLNLWOAQSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4R)-4-[[(2S,3R)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid
    2.1.2 InChI
    InChI=1S/C20H34N4O12/c1-7(26)13(19(33)23-10(17(21)31)4-5-12(28)29)24-18(32)8(2)35-16-14(22-9(3)27)20(34)36-11(6-25)15(16)30/h7-8,10-11,13-16,20,25-26,30,34H,4-6H2,1-3H3,(H2,21,31)(H,22,27)(H,23,33)(H,24,32)(H,28,29)/t7-,8-,10-,11-,13+,14-,15-,16-,20?/m1/s1
    2.1.3 InChI Key
    JJSYIUAIQSRVQR-BLNLWOAQSA-N
    2.1.4 Canonical SMILES
    CC(C(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C)O
    2.1.5 Isomeric SMILES
    C[C@H]([C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. N-acetylmuramyl-threonyl-isoglutamine

    2. Saf-m

    3. Thr-mdp

    2.2.2 Depositor-Supplied Synonyms

    1. 66112-59-2

    2. Ac-muramyl-thr-d-glu-nh2

    3. (4r)-4-[[(2s,3r)-2-[[(2r)-2-[(3r,4r,5s,6r)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic Acid

    4. Temurtide (usan/inn)

    5. Chembl3989635

    6. Mfcd00878624

    7. D06069

    2.3 Create Date
    2008-02-08
    3 Chemical and Physical Properties
    Molecular Weight 522.5 g/mol
    Molecular Formula C20H34N4O12
    XLogP3-4.3
    Hydrogen Bond Donor Count9
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count13
    Exact Mass522.21732253 g/mol
    Monoisotopic Mass522.21732253 g/mol
    Topological Polar Surface Area267 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity812
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1