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    Interferon Beta-1A
    Also known as: 79113-16-9, Itf-ecp, Interferon eicosapeptide (human lymphoblastoid), L-glutamine, l-seryl-l-alpha-aspartyl-l-leucyl-l-prolyl-l-glutaminyl-l-threonyl-l-histidyl-l-seryl-l-leucylglycyl-l-asparaginyl-l-arginyl-l-arginyl-l-alanyl-l-leucyl-l-isoleucyl-l-leucyl-l-leucyl-l-alanyl-
    Molecular Formula
    C95H163N31O29
    Molecular Weight
    2203.5  g/mol
    InChI Key
    RMQWCBKEQJCYKV-DEMAMGHZSA-N
    1 2D Structure

    Interferon Beta-1A

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
    2.1.2 InChI
    InChI=1S/C95H163N31O29/c1-16-48(12)73(90(151)120-60(32-45(6)7)83(144)119-59(31-44(4)5)82(143)110-49(13)75(136)115-57(93(154)155)24-26-69(98)131)124-87(148)61(33-46(8)9)116-76(137)50(14)109-79(140)54(20-17-27-105-94(100)101)112-80(141)55(21-18-28-106-95(102)103)113-85(146)63(36-70(99)132)111-71(133)39-107-78(139)58(30-43(2)3)118-88(149)66(41-128)123-84(145)62(35-52-38-104-42-108-52)121-91(152)74(51(15)129)125-81(142)56(23-25-68(97)130)114-89(150)67-22-19-29-126(67)92(153)65(34-47(10)11)122-86(147)64(37-72(134)135)117-77(138)53(96)40-127/h38,42-67,73-74,127-129H,16-37,39-41,96H2,1-15H3,(H2,97,130)(H2,98,131)(H2,99,132)(H,107,139)(H,109,140)(H,110,143)(H,111,133)(H,112,141)(H,113,146)(H,114,150)(H,115,136)(H,116,137)(H,117,138)(H,118,149)(H,119,144)(H,120,151)(H,121,152)(H,122,147)(H,123,145)(H,124,148)(H,125,142)(H,134,135)(H,154,155)(H4,100,101,105)(H4,102,103,106)/t48-,49-,50-,51+,52?,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-/m0/s1
    2.1.3 InChI Key
    RMQWCBKEQJCYKV-DEMAMGHZSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC1C=NC=N1)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)N
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC1C=NC=N1)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)N
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Interferon Eicosapeptide (human Lymphoblastoid)

    2. Itf-ecp

    2.2.2 Depositor-Supplied Synonyms

    1. 79113-16-9

    2. Itf-ecp

    3. Interferon Eicosapeptide (human Lymphoblastoid)

    4. L-glutamine, L-seryl-l-alpha-aspartyl-l-leucyl-l-prolyl-l-glutaminyl-l-threonyl-l-histidyl-l-seryl-l-leucylglycyl-l-asparaginyl-l-arginyl-l-arginyl-l-alanyl-l-leucyl-l-isoleucyl-l-leucyl-l-leucyl-l-alanyl-

    2.3 Create Date
    2009-08-20
    3 Chemical and Physical Properties
    Molecular Weight 2203.5 g/mol
    Molecular Formula C95H163N31O29
    XLogP3-9.8
    Hydrogen Bond Donor Count33
    Hydrogen Bond Acceptor Count33
    Rotatable Bond Count75
    Exact Mass2203.2266531 g/mol
    Monoisotopic Mass2202.2232983 g/mol
    Topological Polar Surface Area983 Ų
    Heavy Atom Count155
    Formal Charge0
    Complexity4930
    Isotope Atom Count0
    Defined Atom Stereocenter Count21
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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