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    Icotrokinra

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 2763602-16-8, Icotrokinra [inn], Muw8fp7hnz, Schembl23656544, Ex-a9714, Hy-p10587
    Molecular Formula
    C90H120N20O22S2
    Molecular Weight
    1898.2  g/mol
    InChI Key
    IVFNYXYPMJQSGF-QMRCQSNESA-N
    FDA UNII
    MUW8FP7HNZ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S)-4-[[4-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-acetamido-7-(4-acetamidobutyl)-16-(2-amino-2-oxoethyl)-13-[(1R)-1-hydroxyethyl]-3,3,20,20-tetramethyl-10-[(7-methyl-1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]oxane-4-carbonyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
    2.1.2 InChI
    InChI=1S/C90H120N20O22S2/c1-48-16-14-20-59-57(46-97-72(48)59)42-64-79(122)99-60(21-12-13-34-96-50(3)112)77(120)108-75(89(7,8)134-133-88(5,6)74(98-51(4)113)84(127)104-66(44-69(93)115)81(124)107-73(49(2)111)83(126)102-64)85(128)103-62(39-52-23-26-58(27-24-52)132-37-32-91)78(121)100-63(40-53-22-25-55-18-10-11-19-56(55)38-53)82(125)109-90(30-35-131-36-31-90)87(130)106-61(28-29-71(117)118)76(119)101-65(43-68(92)114)80(123)105-67(41-54-17-15-33-95-45-54)86(129)110(9)47-70(94)116/h10-11,14-20,22-27,33,38,45-46,49,60-67,73-75,97,111H,12-13,21,28-32,34-37,39-44,47,91H2,1-9H3,(H2,92,114)(H2,93,115)(H2,94,116)(H,96,112)(H,98,113)(H,99,122)(H,100,121)(H,101,119)(H,102,126)(H,103,128)(H,104,127)(H,105,123)(H,106,130)(H,107,124)(H,108,120)(H,109,125)(H,117,118)/t49-,60+,61+,62+,63+,64+,65+,66+,67+,73+,74-,75-/m1/s1
    2.1.3 InChI Key
    IVFNYXYPMJQSGF-QMRCQSNESA-N
    2.2 Other Identifiers
    2.2.1 UNII
    MUW8FP7HNZ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 2763602-16-8

    2. Icotrokinra [inn]

    3. Muw8fp7hnz

    4. Schembl23656544

    5. Ex-a9714

    6. Hy-p10587

    7. Glycinamide, N-acetyl-3-mercapto-l-valyl-l-asparaginyl-l-threonyl-7-methyl-l-tryptophyl-n6-acetyl-l-lysyl-3-mercapto-l-valyl-o-(2-aminoethyl)-l-tyrosyl-3-(2-naphthalenyl)-l-alanyl-4-aminotetrahydro-2h-pyran-4-carbonyl-l-alpha-glutamyl-l-asparaginyl-3-(3-pyridinyl)-l-alanyl-n2-methyl-, Cyclic (1-->6)-disulfide

    2.4 Create Date
    2022-02-06
    3 Chemical and Physical Properties
    Molecular Weight 1898.2 g/mol
    Molecular Formula C90H120N20O22S2
    XLogP3-3.4
    Hydrogen Bond Donor Count20
    Hydrogen Bond Acceptor Count26
    Rotatable Bond Count40
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area709
    Heavy Atom Count134
    Formal Charge0
    Complexity4100
    Isotope Atom Count0
    Defined Atom Stereocenter Count12
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1