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    2D Structure
    Also known as: Interleukin1 receptor antagonist (human isoform x reduced),n2-l-methionyl- (9ci)
    Molecular Formula
    C20H23N5O7S2
    Molecular Weight
    509.6  g/mol
    InChI Key
    HMLGSIZOMSVISS-ONJSNURVSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2,2-dimethylpropanoyloxymethoxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C20H23N5O7S2/c1-5-9-6-33-16-12(15(27)25(16)13(9)17(28)29)23-14(26)11(10-7-34-19(21)22-10)24-32-8-31-18(30)20(2,3)4/h5,7,12,16H,1,6,8H2,2-4H3,(H2,21,22)(H,23,26)(H,28,29)/b24-11-/t12-,16?/m1/s1
    2.1.3 InChI Key
    HMLGSIZOMSVISS-ONJSNURVSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C(=O)OCON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C=C)C(=O)O
    2.1.5 Isomeric SMILES
    CC(C)(C)C(=O)OCO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2C3N(C2=O)C(=C(CS3)C=C)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Interleukin1 Receptor Antagonist (human Isoform X Reduced),n2-l-methionyl- (9ci)

    2.3 Create Date
    2015-02-16
    3 Chemical and Physical Properties
    Molecular Weight 509.6 g/mol
    Molecular Formula C20H23N5O7S2
    XLogP31.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count10
    Exact Mass509.10389044 g/mol
    Monoisotopic Mass509.10389044 g/mol
    Topological Polar Surface Area227 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity961
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1