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    Human Insulin-Like-Growth-Factor-I 21-40

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 141472-16-4, Igf-i (21-40), Insulin-like-growth-factor-i (21-40), human, Dtxsid70161738
    Molecular Formula
    C101H150N32O29
    Molecular Weight
    2276.5  g/mol
    InChI Key
    LVBYIBLVCGMGRJ-RKKZOARQSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
    2.1.2 InChI
    InChI=1S/C101H150N32O29/c1-53(96(159)132-40-14-24-74(132)93(156)125-65(98(161)162)34-35-76(104)140)118-84(147)62(22-12-38-113-100(108)109)122-85(148)63(23-13-39-114-101(110)111)123-91(154)72(51-135)130-92(155)73(52-136)129-90(153)71(50-134)121-80(144)48-116-83(146)66(44-57-26-30-59(138)31-27-57)119-79(143)49-117-95(158)81(54(2)137)131-94(157)75-25-15-41-133(75)97(160)64(21-9-10-36-102)124-89(152)70(46-77(105)141)128-88(151)68(43-56-18-7-4-8-19-56)127-87(150)69(45-58-28-32-60(139)33-29-58)126-86(149)67(42-55-16-5-3-6-17-55)120-78(142)47-115-82(145)61(103)20-11-37-112-99(106)107/h3-8,16-19,26-33,53-54,61-75,81,134-139H,9-15,20-25,34-52,102-103H2,1-2H3,(H2,104,140)(H2,105,141)(H,115,145)(H,116,146)(H,117,158)(H,118,147)(H,119,143)(H,120,142)(H,121,144)(H,122,148)(H,123,154)(H,124,152)(H,125,156)(H,126,149)(H,127,150)(H,128,151)(H,129,153)(H,130,155)(H,131,157)(H,161,162)(H4,106,107,112)(H4,108,109,113)(H4,110,111,114)/t53-,54+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-/m0/s1
    2.1.3 InChI Key
    LVBYIBLVCGMGRJ-RKKZOARQSA-N
    2.1.4 Canonical SMILES
    CC(C(C(=O)NCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCC(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)N2CCCC2C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CC6=CC=CC=C6)NC(=O)CNC(=O)C(CCCNC(=N)N)N)O
    2.1.5 Isomeric SMILES
    C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)N)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Igf-i (21-40)

    2. Insulin-like-growth-factor-i (21-40), Human

    2.2.2 Depositor-Supplied Synonyms

    1. 141472-16-4

    2. Igf-i (21-40)

    3. Insulin-like-growth-factor-i (21-40), Human

    4. Dtxsid70161738

    2.3 Create Date
    2007-07-03
    3 Chemical and Physical Properties
    Molecular Weight 2276.5 g/mol
    Molecular Formula C101H150N32O29
    XLogP3-11.9
    Hydrogen Bond Donor Count37
    Hydrogen Bond Acceptor Count34
    Rotatable Bond Count73
    Exact Mass2276.1280017 g/mol
    Monoisotopic Mass2275.1246469 g/mol
    Topological Polar Surface Area1020 Ų
    Heavy Atom Count162
    Formal Charge0
    Complexity4990
    Isotope Atom Count0
    Defined Atom Stereocenter Count18
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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