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    Merotocin

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: Merotocin [inn], Uw3on116co, Chembl3354594, 1190083-57-8, Glycinamide, n-(4-mercapto-1-oxobutyl)-l-tyrosyl-l-isoleucyl-l-glutaminyl-l-asparaginyl-l-cysteinyl-n-((4-fluorophenyl)methyl)glycyl-l-leucyl-, cyclic (1->5)-thioether, N-(4-sulfanylbutanoyl)-l-tyrosyl-l-isoleucyl-l-glutaminyl-l-asparaginyl-l-cysteinyl-n-((4-fluorophenyl)methyl)glycyl-l-leucylglycinamide cyclic (1-5)-thioether
    Molecular Formula
    C48H68FN11O12S
    Molecular Weight
    1042.2  g/mol
    InChI Key
    PVVHQWISMVJHFK-NIFJBHDKSA-N
    FDA UNII
    UW3ON116CO
    Merotocin has been used in trials studying the treatment of Preterm Delivery.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-N-[(4-fluorophenyl)methyl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide
    2.1.2 InChI
    InChI=1S/C48H68FN11O12S/c1-5-27(4)42-47(71)56-32(16-17-37(50)62)44(68)57-35(21-38(51)63)45(69)58-36(25-73-18-6-7-40(65)54-34(46(70)59-42)20-28-10-14-31(61)15-11-28)48(72)60(23-29-8-12-30(49)13-9-29)24-41(66)55-33(19-26(2)3)43(67)53-22-39(52)64/h8-15,26-27,32-36,42,61H,5-7,16-25H2,1-4H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,67)(H,54,65)(H,55,66)(H,56,71)(H,57,68)(H,58,69)(H,59,70)/t27-,32-,33-,34-,35-,36-,42-/m0/s1
    2.1.3 InChI Key
    PVVHQWISMVJHFK-NIFJBHDKSA-N
    2.1.4 Canonical SMILES
    CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSCCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N(CC3=CC=C(C=C3)F)CC(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCCCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)C(=O)N(CC3=CC=C(C=C3)F)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
    2.2 Other Identifiers
    2.2.1 UNII
    UW3ON116CO
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Merotocin [inn]

    2. Uw3on116co

    3. Chembl3354594

    4. 1190083-57-8

    5. Glycinamide, N-(4-mercapto-1-oxobutyl)-l-tyrosyl-l-isoleucyl-l-glutaminyl-l-asparaginyl-l-cysteinyl-n-((4-fluorophenyl)methyl)glycyl-l-leucyl-, Cyclic (1->5)-thioether

    6. N-(4-sulfanylbutanoyl)-l-tyrosyl-l-isoleucyl-l-glutaminyl-l-asparaginyl-l-cysteinyl-n-((4-fluorophenyl)methyl)glycyl-l-leucylglycinamide Cyclic (1-5)-thioether

    7. Unii-uw3on116co

    8. Merotocin [who-dd]

    9. Bdbm50044686

    10. Db12932

    11. Q20707133

    2.4 Create Date
    2014-07-21
    3 Chemical and Physical Properties
    Molecular Weight 1042.2 g/mol
    Molecular Formula C48H68FN11O12S
    XLogP3-0.4
    Hydrogen Bond Donor Count11
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count20
    Exact Mass1041.47536598 g/mol
    Monoisotopic Mass1041.47536598 g/mol
    Topological Polar Surface Area399 Ų
    Heavy Atom Count73
    Formal Charge0
    Complexity1930
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1