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    Chemistry

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    Also known as: 9001-63-2, Lysozyme derived-peptide, Rvvrdpqgirawvawrnr, Hl18, Nh2-arg-val-val-arg-asp-pro-gln-gly-ile-arg-ala-trp-val-ala-trp-arg-asn-arg-cooh
    Molecular Formula
    C99H159N37O23
    Molecular Weight
    2235.6  g/mol
    InChI Key
    ZJCXKXFAOCLSRV-RYLVIXIQSA-N
    Lysozyme
    1 2D Structure

    Lysozyme

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoic acid
    2.1.2 InChI
    InChI=1S/C99H159N37O23/c1-11-50(8)77(132-72(139)46-120-81(145)63(32-33-70(101)137)124-88(152)69-31-21-39-136(69)93(157)68(43-73(140)141)131-84(148)62(29-19-37-116-98(109)110)125-90(154)75(48(4)5)135-91(155)76(49(6)7)133-80(144)57(100)24-16-34-113-95(103)104)92(156)126-60(27-17-35-114-96(105)106)82(146)121-51(9)78(142)129-66(41-54-45-119-59-26-15-13-23-56(54)59)87(151)134-74(47(2)3)89(153)122-52(10)79(143)128-65(40-53-44-118-58-25-14-12-22-55(53)58)85(149)123-61(28-18-36-115-97(107)108)83(147)130-67(42-71(102)138)86(150)127-64(94(158)159)30-20-38-117-99(111)112/h12-15,22-23,25-26,44-45,47-52,57,60-69,74-77,118-119H,11,16-21,24,27-43,46,100H2,1-10H3,(H2,101,137)(H2,102,138)(H,120,145)(H,121,146)(H,122,153)(H,123,149)(H,124,152)(H,125,154)(H,126,156)(H,127,150)(H,128,143)(H,129,142)(H,130,147)(H,131,148)(H,132,139)(H,133,144)(H,134,151)(H,135,155)(H,140,141)(H,158,159)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)/t50-,51-,52-,57-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-,76-,77-/m0/s1
    2.1.3 InChI Key
    ZJCXKXFAOCLSRV-RYLVIXIQSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C5CCCN5C(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)N
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 9001-63-2

    2. Lysozyme Derived-peptide

    3. Rvvrdpqgirawvawrnr

    4. Hl18

    5. Nh2-arg-val-val-arg-asp-pro-gln-gly-ile-arg-ala-trp-val-ala-trp-arg-asn-arg-cooh

    2.3 Create Date
    2007-07-03
    3 Chemical and Physical Properties
    Molecular Weight 2235.6 g/mol
    Molecular Formula C99H159N37O23
    XLogP3-7.4
    Hydrogen Bond Donor Count38
    Hydrogen Bond Acceptor Count29
    Rotatable Bond Count75
    Exact Mass2235.2443093 g/mol
    Monoisotopic Mass2234.2409545 g/mol
    Topological Polar Surface Area1010 Ų
    Heavy Atom Count159
    Formal Charge0
    Complexity5020
    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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