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    Chemistry

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    Also known as: 75903-15-0, L-leucine, n-(n-(n2-(n2-(n2-(n-(n-(1-(n-(n2-(n-l-leucyl-l-valyl)-l-lysyl)-l-valyl)-l-prolyl)-l-leucyl)-l-valyl)-l-arginyl)-l-lysyl)-l-lysyl)-l-seryl)-
    Molecular Formula
    C65H122N18O14
    Molecular Weight
    1379.8  g/mol
    InChI Key
    YCTFGCQXUFQSBK-SVENNQHVSA-N
    Pepsinogen (1-12)
    1 2D Structure

    Pepsinogen (1-12)

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
    2.1.2 InChI
    InChI=1S/C65H122N18O14/c1-35(2)31-41(69)53(85)80-50(38(7)8)61(93)75-44(23-15-18-28-68)57(89)82-52(40(11)12)63(95)83-30-20-25-49(83)60(92)77-46(32-36(3)4)58(90)81-51(39(9)10)62(94)76-45(24-19-29-72-65(70)71)55(87)73-42(21-13-16-26-66)54(86)74-43(22-14-17-27-67)56(88)79-48(34-84)59(91)78-47(64(96)97)33-37(5)6/h35-52,84H,13-34,66-69H2,1-12H3,(H,73,87)(H,74,86)(H,75,93)(H,76,94)(H,77,92)(H,78,91)(H,79,88)(H,80,85)(H,81,90)(H,82,89)(H,96,97)(H4,70,71,72)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
    2.1.3 InChI Key
    YCTFGCQXUFQSBK-SVENNQHVSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)O)N
    2.1.5 Isomeric SMILES
    CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 75903-15-0

    2. L-leucine, N-(n-(n2-(n2-(n2-(n-(n-(1-(n-(n2-(n-l-leucyl-l-valyl)-l-lysyl)-l-valyl)-l-prolyl)-l-leucyl)-l-valyl)-l-arginyl)-l-lysyl)-l-lysyl)-l-seryl)-

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 1379.8 g/mol
    Molecular Formula C65H122N18O14
    XLogP3-3.1
    Hydrogen Bond Donor Count18
    Hydrogen Bond Acceptor Count19
    Rotatable Bond Count48
    Exact Mass1378.93879064 g/mol
    Monoisotopic Mass1378.93879064 g/mol
    Topological Polar Surface Area537 Ų
    Heavy Atom Count97
    Formal Charge0
    Complexity2550
    Isotope Atom Count0
    Defined Atom Stereocenter Count12
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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