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    LTI-03

    DEVELOPMENTS

    PharmaCompass
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    2D Structure
    Also known as: Csp7, Unii-je7g34jyw4, Csp-7, Je7g34jyw4, Lti-03, L-threonine, l-phenylalanyl-l-threonyl-l-threonyl-l-phenylalanyl-l-threonyl-l-valyl-
    Molecular Formula
    C39H57N7O12
    Molecular Weight
    815.9  g/mol
    InChI Key
    MPQBITKUSWZKQD-DVPOGPKQSA-N
    LTI-03 is a caveolin-1 Scaffolding Domain 7-Mer
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
    2.1.2 InChI
    InChI=1S/C39H57N7O12/c1-19(2)28(35(53)46-32(23(6)50)39(57)58)42-37(55)31(22(5)49)44-34(52)27(18-25-15-11-8-12-16-25)41-36(54)29(20(3)47)45-38(56)30(21(4)48)43-33(51)26(40)17-24-13-9-7-10-14-24/h7-16,19-23,26-32,47-50H,17-18,40H2,1-6H3,(H,41,54)(H,42,55)(H,43,51)(H,44,52)(H,45,56)(H,46,53)(H,57,58)/t20-,21-,22-,23-,26+,27+,28+,29+,30+,31+,32+/m1/s1
    2.1.3 InChI Key
    MPQBITKUSWZKQD-DVPOGPKQSA-N
    2.1.4 Canonical SMILES
    CC(C)C(C(=O)NC(C(C)O)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=CC=C2)N
    2.1.5 Isomeric SMILES
    C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)N)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Csp7

    2. Unii-je7g34jyw4

    3. Csp-7

    4. Je7g34jyw4

    5. Lti-03

    6. L-threonine, L-phenylalanyl-l-threonyl-l-threonyl-l-phenylalanyl-l-threonyl-l-valyl-

    7. 1504575-10-3

    2.3 Create Date
    2014-11-10
    3 Chemical and Physical Properties
    Molecular Weight 815.9 g/mol
    Molecular Formula C39H57N7O12
    XLogP3-4.2
    Hydrogen Bond Donor Count12
    Hydrogen Bond Acceptor Count13
    Rotatable Bond Count22
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area319
    Heavy Atom Count58
    Formal Charge0
    Complexity1390
    Isotope Atom Count0
    Defined Atom Stereocenter Count11
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1