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    Ige decapeptide

    PharmaCompass
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    2D Structure
    Also known as: 70669-29-3, L-lysyl-l-threonyl-l-lysylglycyl-l-serylglycyl-l-phenylalanyl-l-phenylalanyl-l-valyl-l-phenylalanine, Immunoglobulin e decapeptide, (2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[2-[[(2s)-2-[[2-[[(2s)-6-amino-2-[[(2s,3r)-2-[[(2s)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid, Ige epsilon chain decapeptide (497-506), L-phenylalanine, n-(n-(n-(n-(n-(n-(n-(n2-(n-l-lysyl-l-threonyl)-l-lysyl)glycyl)-l-seryl)glycyl)-l-phenylalanyl)-l-phenylalanyl)-l-valyl)-
    Molecular Formula
    C55H80N12O13
    Molecular Weight
    1117.3  g/mol
    InChI Key
    LBWHYNPDTSNGQD-NSHCULHESA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
    2.1.2 InChI
    InChI=1S/C55H80N12O13/c1-33(2)46(53(77)65-42(55(79)80)29-37-21-11-6-12-22-37)66-52(76)41(28-36-19-9-5-10-20-36)64-51(75)40(27-35-17-7-4-8-18-35)61-44(70)30-60-50(74)43(32-68)62-45(71)31-59-49(73)39(24-14-16-26-57)63-54(78)47(34(3)69)67-48(72)38(58)23-13-15-25-56/h4-12,17-22,33-34,38-43,46-47,68-69H,13-16,23-32,56-58H2,1-3H3,(H,59,73)(H,60,74)(H,61,70)(H,62,71)(H,63,78)(H,64,75)(H,65,77)(H,66,76)(H,67,72)(H,79,80)/t34-,38+,39+,40+,41+,42+,43+,46+,47+/m1/s1
    2.1.3 InChI Key
    LBWHYNPDTSNGQD-NSHCULHESA-N
    2.1.4 Canonical SMILES
    CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCCCN)N
    2.1.5 Isomeric SMILES
    C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CCCCN)N)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Ige Epsilon Chain Decapeptide (497-506)

    2. Immunoglobulin E Decapeptide

    2.2.2 Depositor-Supplied Synonyms

    1. 70669-29-3

    2. L-lysyl-l-threonyl-l-lysylglycyl-l-serylglycyl-l-phenylalanyl-l-phenylalanyl-l-valyl-l-phenylalanine

    3. Immunoglobulin E Decapeptide

    4. (2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[2-[[(2s)-2-[[2-[[(2s)-6-amino-2-[[(2s,3r)-2-[[(2s)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic Acid

    5. Ige Epsilon Chain Decapeptide (497-506)

    6. L-phenylalanine, N-(n-(n-(n-(n-(n-(n-(n2-(n-l-lysyl-l-threonyl)-l-lysyl)glycyl)-l-seryl)glycyl)-l-phenylalanyl)-l-phenylalanyl)-l-valyl)-

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 1117.3 g/mol
    Molecular Formula C55H80N12O13
    XLogP3-2.5
    Hydrogen Bond Donor Count15
    Hydrogen Bond Acceptor Count16
    Rotatable Bond Count36
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area418
    Heavy Atom Count80
    Formal Charge0
    Complexity1980
    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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