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    Myoglobin(42-50)[Sperm Whale]

    PharmaCompass
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    2D Structure
    Also known as:
    Molecular Formula
    C58H91N17O12
    Molecular Weight
    1218.4  g/mol
    InChI Key
    VQSFJMIHCDULSX-CSYZDTNESA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
    2.1.2 InChI
    InChI=1S/C58H91N17O12/c1-35(2)28-43(52(81)70-42(57(86)87)22-11-14-26-61)72-55(84)46(31-38-33-65-34-67-38)74-50(79)40(21-10-13-25-60)68-53(82)45(30-37-18-7-4-8-19-37)73-51(80)41(23-15-27-66-58(63)64)69-56(85)47(32-48(76)77)75-54(83)44(29-36-16-5-3-6-17-36)71-49(78)39(62)20-9-12-24-59/h3-8,16-19,33-35,39-47H,9-15,20-32,59-62H2,1-2H3,(H,65,67)(H,68,82)(H,69,85)(H,70,81)(H,71,78)(H,72,84)(H,73,80)(H,74,79)(H,75,83)(H,76,77)(H,86,87)(H4,63,64,66)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
    2.1.3 InChI Key
    VQSFJMIHCDULSX-CSYZDTNESA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCCCN)N
    2.1.5 Isomeric SMILES
    CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCCN)N
    2.2 Create Date
    2015-12-26
    3 Chemical and Physical Properties
    Molecular Weight 1218.4 g/mol
    Molecular Formula C58H91N17O12
    XLogP3-5.8
    Hydrogen Bond Donor Count17
    Hydrogen Bond Acceptor Count18
    Rotatable Bond Count43
    Exact Mass1217.70331141 g/mol
    Monoisotopic Mass1217.70331141 g/mol
    Topological Polar Surface Area505 Ų
    Heavy Atom Count87
    Formal Charge0
    Complexity2200
    Isotope Atom Count0
    Defined Atom Stereocenter Count9
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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