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    Gersizangitide

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Gersizangitide [inn], Unii-xbl53gsj6y, Xbl53gsj6y, 2417491-82-6, Leu-arg-arg-phe-ser-thr-ala-pro-phe-ala-phe-ile-asp-ile-asn-asp-val-ile-asn-phe-nh2, Axt107
    Molecular Formula
    C111H167N29O28
    Molecular Weight
    2355.7  g/mol
    InChI Key
    YVOJSNXOGANXSQ-BZHNYRKKSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S)-3-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
    2.1.2 InChI
    InChI=1S/C111H167N29O28/c1-14-58(8)86(105(164)132-76(52-82(114)144)98(157)129-77(53-83(145)146)100(159)135-85(57(6)7)104(163)138-88(60(10)16-3)107(166)131-75(51-81(113)143)97(156)126-71(90(115)149)47-64-32-21-17-22-33-64)137-101(160)78(54-84(147)148)133-106(165)87(59(9)15-2)136-99(158)74(50-67-38-27-20-28-39-67)127-91(150)61(11)122-95(154)72(48-65-34-23-18-24-35-65)130-103(162)80-42-31-45-140(80)109(168)62(12)123-108(167)89(63(13)142)139-102(161)79(55-141)134-96(155)73(49-66-36-25-19-26-37-66)128-94(153)70(41-30-44-121-111(118)119)125-93(152)69(40-29-43-120-110(116)117)124-92(151)68(112)46-56(4)5/h17-28,32-39,56-63,68-80,85-89,141-142H,14-16,29-31,40-55,112H2,1-13H3,(H2,113,143)(H2,114,144)(H2,115,149)(H,122,154)(H,123,167)(H,124,151)(H,125,152)(H,126,156)(H,127,150)(H,128,153)(H,129,157)(H,130,162)(H,131,166)(H,132,164)(H,133,165)(H,134,155)(H,135,159)(H,136,158)(H,137,160)(H,138,163)(H,139,161)(H,145,146)(H,147,148)(H4,116,117,120)(H4,118,119,121)/t58-,59-,60-,61-,62-,63+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,85-,86-,87-,88-,89-/m0/s1
    2.1.3 InChI Key
    YVOJSNXOGANXSQ-BZHNYRKKSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCCN4C(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)N
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)N
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Axt107

    2.2.2 Depositor-Supplied Synonyms

    1. Gersizangitide [inn]

    2. Unii-xbl53gsj6y

    3. Xbl53gsj6y

    4. 2417491-82-6

    5. Leu-arg-arg-phe-ser-thr-ala-pro-phe-ala-phe-ile-asp-ile-asn-asp-val-ile-asn-phe-nh2

    6. Axt107

    7. Glxc-26939

    8. Akos040757754

    2.3 Create Date
    2022-02-24
    3 Chemical and Physical Properties
    Molecular Weight 2355.7 g/mol
    Molecular Formula C111H167N29O28
    XLogP3-3.6
    Hydrogen Bond Donor Count32
    Hydrogen Bond Acceptor Count31
    Rotatable Bond Count75
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area938
    Heavy Atom Count168
    Formal Charge0
    Complexity5230
    Isotope Atom Count0
    Defined Atom Stereocenter Count24
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1