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    MK-0616

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Mk0616, Mk-0616, Gtpl12689, Glxc-27059
    Molecular Formula
    C81H109FN15O15S2+
    Molecular Weight
    1616.0  g/mol
    InChI Key
    WQYKXIAUKXSSIN-ZPWCAMBLSA-O
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[2-[3-[[(2S)-3-[[(2R)-1-[[(3E,7S,12S,15S,22S)-12-[[1-[[1-(3,5-dimethylphenyl)triazol-4-yl]methyl]-5-fluoroindol-3-yl]methyl]-22-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-(4-methoxyphenyl)-1-[(2S)-2-methyl-2-(2-sulfanylethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]-11,14-dioxo-6-oxa-10,13-diazatricyclo[15.3.1.17,10]docosa-1(21),3,17,19-tetraen-15-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-(3-sulfanylpropanoylamino)propyl]amino]-3-oxopropoxy]ethoxy]ethyl-trimethylazanium
    2.1.2 InChI
    InChI=1S/C81H108FN15O15S2/c1-50-38-51(2)40-60(39-50)96-49-59(91-92-96)48-93-47-57(62-45-58(82)19-22-67(62)93)44-65-78(106)94-29-23-68(72(94)77(105)90-71(53(4)98)76(104)89-64(42-55-17-20-61(109-9)21-18-55)79(107)95-28-13-26-81(95,5)80(108)83-27-37-114)112-31-11-10-14-54-15-12-16-56(41-54)43-63(74(102)88-65)87-73(101)52(3)85-75(103)66(86-70(100)25-36-113)46-84-69(99)24-32-110-34-35-111-33-30-97(6,7)8/h10-12,15-22,38-41,45,47,49,52-53,63-66,68,71-72,98H,13-14,23-37,42-44,46,48H2,1-9H3,(H9-,83,84,85,86,87,88,89,90,99,100,101,102,103,104,105,108,113,114)/p+1/b11-10+/t52-,53-,63+,64+,65+,66+,68+,71+,72+,81+/m1/s1
    2.1.3 InChI Key
    WQYKXIAUKXSSIN-ZPWCAMBLSA-O
    2.1.4 Canonical SMILES
    CC1=CC(=CC(=C1)N2C=C(N=N2)CN3C=C(C4=C3C=CC(=C4)F)CC5C(=O)N6CCC(C6C(=O)NC(C(C)O)C(=O)NC(CC7=CC=C(C=C7)OC)C(=O)N8CCCC8(C)C(=O)NCCS)OCC=CCC9=CC(=CC=C9)CC(C(=O)N5)NC(=O)C(C)NC(=O)C(CNC(=O)CCOCCOCC[N+](C)(C)C)NC(=O)CCS)C
    2.1.5 Isomeric SMILES
    CC1=CC(=CC(=C1)N2C=C(N=N2)CN3C=C(C4=C3C=CC(=C4)F)C[C@H]5C(=O)N6CC[C@@H]([C@H]6C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC7=CC=C(C=C7)OC)C(=O)N8CCC[C@@]8(C)C(=O)NCCS)OC/C=C/CC9=CC(=CC=C9)C[C@@H](C(=O)N5)NC(=O)[C@@H](C)NC(=O)[C@H](CNC(=O)CCOCCOCC[N+](C)(C)C)NC(=O)CCS)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Mk-0616

    2.2.2 Depositor-Supplied Synonyms

    1. Mk0616

    2. Mk-0616

    3. Gtpl12689

    4. Glxc-27059

    2.3 Create Date
    2023-03-27
    3 Chemical and Physical Properties
    Molecular Weight 1616.0 g/mol
    Molecular Formula C81H109FN15O15S2+
    XLogP33.8
    Hydrogen Bond Donor Count11
    Hydrogen Bond Acceptor Count20
    Rotatable Bond Count35
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area368
    Heavy Atom Count114
    Formal Charge1
    Complexity3210
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1