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    Papain

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    2D Structure
    Also known as: Zinc4545897
    Molecular Formula
    C19H29N7O6
    Molecular Weight
    451.5  g/mol
    InChI Key
    FJPHHBGPPJXISY-UONOGXRCSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
    2.1.2 InChI
    InChI=1S/C19H29N7O6/c20-9-15(28)24-10-16(29)25-14(8-11-3-5-12(27)6-4-11)17(30)26-13(18(31)32)2-1-7-23-19(21)22/h3-6,13-14,27H,1-2,7-10,20H2,(H,24,28)(H,25,29)(H,26,30)(H,31,32)(H4,21,22,23)/t13-,14+/m0/s1
    2.1.3 InChI Key
    FJPHHBGPPJXISY-UONOGXRCSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CN)O
    2.1.5 Isomeric SMILES
    C1=CC(=CC=C1C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)CN)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Zinc4545897

    2.3 Create Date
    2013-06-02
    3 Chemical and Physical Properties
    Molecular Weight 451.5 g/mol
    Molecular Formula C19H29N7O6
    XLogP3-4.5
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count13
    Exact Mass451.21793167 g/mol
    Monoisotopic Mass451.21793167 g/mol
    Topological Polar Surface Area235 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity675
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1