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    BIO-11006

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: Hy-106377a, Cs-0094069, Bio-11006 acetate salt (901117-03-1 free base), (2s)-2-[[(2s)-2-[[(2s)-2-[[(2s,3r)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoic acid;acetic acid
    Molecular Formula
    C48H79N13O17
    Molecular Weight
    1110.2  g/mol
    InChI Key
    JIUQUNINUKJRLL-VCALXALKSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoic acid;acetic acid
    2.1.2 InChI
    InChI=1S/C46H75N13O15.C2H4O2/c1-24(51-36(64)22-50-28(5)62)39(66)54-31(17-18-35(49)63)41(68)57-33(21-29-13-7-6-8-14-29)43(70)58-34(23-60)44(71)55-30(15-9-11-19-47)42(69)59-37(27(4)61)45(72)53-25(2)38(65)52-26(3)40(67)56-32(46(73)74)16-10-12-20-48;1-2(3)4/h6-8,13-14,24-27,30-34,37,60-61H,9-12,15-23,47-48H2,1-5H3,(H2,49,63)(H,50,62)(H,51,64)(H,52,65)(H,53,72)(H,54,66)(H,55,71)(H,56,67)(H,57,68)(H,58,70)(H,59,69)(H,73,74);1H3,(H,3,4)/t24-,25-,26-,27+,30-,31-,32-,33-,34-,37-;/m0./s1
    2.1.3 InChI Key
    JIUQUNINUKJRLL-VCALXALKSA-N
    2.1.4 Canonical SMILES
    CC(C(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)CNC(=O)C)O.CC(=O)O
    2.1.5 Isomeric SMILES
    C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)CNC(=O)C)O.CC(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Hy-106377a

    2. Cs-0094069

    3. Bio-11006 Acetate Salt (901117-03-1 Free Base)

    4. (2s)-2-[[(2s)-2-[[(2s)-2-[[(2s,3r)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[(2-acetamidoacetyl)amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoic Acid;acetic Acid

    2.3 Create Date
    2019-07-12
    3 Chemical and Physical Properties
    Molecular Weight 1110.2 g/mol
    Molecular Formula C48H79N13O17
    Hydrogen Bond Donor Count17
    Hydrogen Bond Acceptor Count19
    Rotatable Bond Count35
    Exact Mass1109.57168810 g/mol
    Monoisotopic Mass1109.57168810 g/mol
    Topological Polar Surface Area501 Ų
    Heavy Atom Count78
    Formal Charge0
    Complexity1950
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2