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    CAS 1118767-16-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1118767-16-0, Semaglutide side chain, (s)-22-(tert-butoxycarbonyl)-43,43-dimethyl-10,19,24,41-tetraoxo-3,6,12,15,42-pentaoxa-9,18,23-triazatetratetracontanoic acid, Tbuo-ste-glu(aeea-aeea-oh)-otbu, Dvn2qpw6dr, Schembl1676919
    Molecular Formula
    C43H79N3O13
    Molecular Weight
    846.1  g/mol
    InChI Key
    YZUXNRZPWYRMGH-DHUJRADRSA-N
    FDA UNII
    DVN2QPW6DR
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid
    2.1.2 InChI
    InChI=1S/C43H79N3O13/c1-42(2,3)58-40(52)22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-37(48)46-35(41(53)59-43(4,5)6)23-24-36(47)44-25-27-54-29-31-56-33-38(49)45-26-28-55-30-32-57-34-39(50)51/h35H,7-34H2,1-6H3,(H,44,47)(H,45,49)(H,46,48)(H,50,51)/t35-/m0/s1
    2.1.3 InChI Key
    YZUXNRZPWYRMGH-DHUJRADRSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    DVN2QPW6DR
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1118767-16-0

    2. Semaglutide Side Chain

    3. (s)-22-(tert-butoxycarbonyl)-43,43-dimethyl-10,19,24,41-tetraoxo-3,6,12,15,42-pentaoxa-9,18,23-triazatetratetracontanoic Acid

    4. Tbuo-ste-glu(aeea-aeea-oh)-otbu

    5. Dvn2qpw6dr

    6. Schembl1676919

    7. Mfcd34186911

    8. Tbuo-ste-glu(aeea-aeea-oh)otbu

    9. Bs-48103

    10. Ft181995

    11. Hy-45894

    12. E79903

    13. (2-{2-[2-(2-{2-[(4s)-5-(tert-butoxy)-4-[18-(tert-butoxy)-18-oxooctadecanamido]-5-oxopentanamido]ethoxy}ethoxy)acetamido]ethoxy}ethoxy)acetic Acid

    14. 2-[2-[2-[[2-[2-[2-[[(4s)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic Acid

    15. 3,6,12,15-tetraoxa-9,18,23-triazahentetracontanedioic Acid, 22-((1,1-dimethylethoxy)carbonyl)-10,19,24-trioxo-, 41-(1,1-dimethylethyl) Ester, (22s)-

    16. 41-(1,1-dimethylethyl) (22s)-22-((1,1-dimethylethoxy)carbonyl)-10,19,24-trioxo-3,6,12,15-tetraoxa-9,18,23-triazahentetracontanedioate

    2.4 Create Date
    2015-02-12
    3 Chemical and Physical Properties
    Molecular Weight 846.1 g/mol
    Molecular Formula C43H79N3O13
    XLogP36.4
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count42
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area214
    Heavy Atom Count59
    Formal Charge0
    Complexity1150
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1