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    CAS 1662688-20-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1662688-20-1, 892-611-1, Fmoc-l-lys[oct-(otbu)-glu-(otbu)-aeea-aeea]-oh, (3s,30s)-3-carboxy-30-[(1,1-dimethylethoxy)carbonyl]-9,18,27,32-tetraoxo-49-(1,1-dimethylethyl) 1-(9h-fluoren-9-ylmethyl)-11,14,20,23-tetraoxa-2,8,17,26,31-pentaazanonatetracontanedioic acid ester, (2s)-2-(9h-fluoren-9-ylmethoxycarbonylamino)-6-[[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]acetyl]amino]hexanoic acid, (2s)-6-[2-(2-{2-[2-(2-{2-[(4s)-5-(tert-butoxy)-4-[18-(tert-butoxy)-18-oxooctadecanamido]-5-oxopentanamido]ethoxy}ethoxy)acetamido]ethoxy}ethoxy)acetamido]-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)hexanoic acid
    Molecular Formula
    C64H101N5O16
    Molecular Weight
    1196.5  g/mol
    InChI Key
    COTQASXXEXJBOM-PJYGOTMFSA-N
    FDA UNII
    K6W5NJ5JYJ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[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]acetyl]amino]hexanoic acid
    2.1.2 InChI
    InChI=1S/C64H101N5O16/c1-63(2,3)84-59(74)33-20-18-16-14-12-10-8-7-9-11-13-15-17-19-32-56(71)68-54(61(77)85-64(4,5)6)34-35-55(70)66-37-39-79-41-44-82-47-58(73)67-38-40-80-42-43-81-46-57(72)65-36-26-25-31-53(60(75)76)69-62(78)83-45-52-50-29-23-21-27-48(50)49-28-22-24-30-51(49)52/h21-24,27-30,52-54H,7-20,25-26,31-47H2,1-6H3,(H,65,72)(H,66,70)(H,67,73)(H,68,71)(H,69,78)(H,75,76)/t53-,54-/m0/s1
    2.1.3 InChI Key
    COTQASXXEXJBOM-PJYGOTMFSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    K6W5NJ5JYJ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1662688-20-1

    2. 892-611-1

    3. Fmoc-l-lys[oct-(otbu)-glu-(otbu)-aeea-aeea]-oh

    4. (3s,30s)-3-carboxy-30-[(1,1-dimethylethoxy)carbonyl]-9,18,27,32-tetraoxo-49-(1,1-dimethylethyl) 1-(9h-fluoren-9-ylmethyl)-11,14,20,23-tetraoxa-2,8,17,26,31-pentaazanonatetracontanedioic Acid Ester

    5. (2s)-2-(9h-fluoren-9-ylmethoxycarbonylamino)-6-[[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]acetyl]amino]hexanoic Acid

    6. (2s)-6-[2-(2-{2-[2-(2-{2-[(4s)-5-(tert-butoxy)-4-[18-(tert-butoxy)-18-oxooctadecanamido]-5-oxopentanamido]ethoxy}ethoxy)acetamido]ethoxy}ethoxy)acetamido]-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)hexanoic Acid

    7. (2s)-6-[2-(2-{2-[2-(2-{2-[(4s)-5-(tert-butoxy)-4-[18-(tert-butoxy)-18-oxooctadecanamido]-5-oxopentanamido]ethoxy}ethoxy)acetamido]ethoxy}ethoxy)acetamido]-2-{[(9h-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic Acid

    8. K6w5nj5jyj

    9. Schembl23014554

    10. Mfcd34563738

    11. Fmoc-l-lys(ggu-l-glu(aa-aa)-oh

    12. Hy-w615153

    13. 49-(1,1-dimethylethyl) 1-(9h-fluoren-9-ylmethyl) (3s,30s)-3-carboxy-30-[(1,1-dimethylethoxy)carbonyl]-9,18,27,32-tetraoxo-11,14,20,23-tetraoxa-2,8,17,26,31-pentaazanonatetracontanedioate

    14. Bp-29014

    15. Bs-47320

    16. Pd212918

    17. Db-385666

    18. E79904

    19. Fmoc-lys(tbuo-ste-glu(aeea-aeea)-otbu)-oh

    20. Fmoc-l-lys [oct-(otbu)-glu-(otbu)-aeea-aeea]-oh

    21. (3s,?30s)?-3-?carboxy-?30-?[(1,?1-?dimethylethoxy)?carbonyl]?-?9,?18,?27,?32-?tetraoxo-?49-?(1,?1-?dimethylethyl) 1-?(9h-?fluoren-?9-?ylmethyl)-11,?14,?20,?23-?tetraoxa-?2,?8,?17,?26,?31-?pentaazanonatetracon?tanedioic Acid Ester

    22. 11,14,20,23-tetraoxa-2,8,17,26,31-pentaazanonatetracontanedioic Acid, 3-carboxy-30-[(1,1-dimethylethoxy)carbonyl]-9,18,27,32-tetraoxo-, 49-(1,1-dimethylethyl) 1-(9h-fluoren-9-ylmethyl) Ester, (3s,30s)-

    2.4 Create Date
    2020-02-12
    3 Chemical and Physical Properties
    Molecular Weight 1196.5 g/mol
    Molecular Formula C64H101N5O16
    XLogP39.7
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count16
    Rotatable Bond Count52
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area282
    Heavy Atom Count85
    Formal Charge0
    Complexity1910
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1