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    Fexapotide triflutate

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    2D Structure
    Also known as: Fexapotide triflutate [usan], 98lva678me, Nx-1207 trifluoroacetate, 1609252-56-3, Fexapotide triflutate (usan), Unii-98lva678me
    Molecular Formula
    C100H168F15N27O35S
    Molecular Weight
    2625.6  g/mol
    InChI Key
    IBMWAUVJJROIMB-IWEBAUSJSA-N
    FDA UNII
    98LVA678ME
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
    2.1.2 InChI
    InChI=1S/C90H163N27O25S.5C2HF3O2/c1-15-48(12)68(95)84(137)110-60(41-67(123)124)81(134)105-55(28-31-64(93)119)75(128)104-56(29-32-65(94)120)77(130)115-69(47(10)11)85(138)111-59(39-45(6)7)80(133)113-62(42-118)82(135)103-54(27-23-37-101-90(98)99)76(129)116-70(49(13)16-2)86(139)108-52(25-19-21-35-92)73(126)109-58(38-44(4)5)79(132)106-57(30-33-66(121)122)78(131)117-71(50(14)17-3)87(140)107-51(24-18-20-34-91)72(125)102-53(26-22-36-100-89(96)97)74(127)114-63(43-143)83(136)112-61(88(141)142)40-46(8)9;5*3-2(4,5)1(6)7/h44-63,68-71,118,143H,15-43,91-92,95H2,1-14H3,(H2,93,119)(H2,94,120)(H,102,125)(H,103,135)(H,104,128)(H,105,134)(H,106,132)(H,107,140)(H,108,139)(H,109,126)(H,110,137)(H,111,138)(H,112,136)(H,113,133)(H,114,127)(H,115,130)(H,116,129)(H,117,131)(H,121,122)(H,123,124)(H,141,142)(H4,96,97,100)(H4,98,99,101);5*(H,6,7)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,68-,69-,70-,71-;;;;;/m0...../s1
    2.1.3 InChI Key
    IBMWAUVJJROIMB-IWEBAUSJSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CS)C(=O)NC(CC(C)C)C(=O)O)N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)O)N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
    2.2 Other Identifiers
    2.2.1 UNII
    98LVA678ME
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. L-leucine, L-isoleucyl-l-alpha-aspartyl-l-glutaminyl-l-glutaminyl-l-valyl-l-leucyl-l-seryl-l-arginyl-l-isoleucyl-l-lysyl-l-leucyl-l-alpha-glutamyl-l-isoleucyl-l-lysyl-l-arginyl-l-cysteinyl-, 2,2,2-trifluoroacetate (1:5)

    2.3.2 Depositor-Supplied Synonyms

    1. Fexapotide Triflutate [usan]

    2. 98lva678me

    3. Nx-1207 Trifluoroacetate

    4. 1609252-56-3

    5. Fexapotide Triflutate (usan)

    6. Unii-98lva678me

    7. Chembl3707309

    8. Fexapotide Triflutate [who-dd]

    9. D11248

    10. Ile-asp-gln-gln-val-leu-ser-arg-ile-lys-leu-glu-ile-lys-arg-cys-leu Trifluoroacetate

    11. L-isoleucyl-l-alpha-aspartyl-l-glutaminyl-l-glutaminyl-l-valyl-l-leucyl-l-seryl-l-arginyl-l-isoleucyl-l-lysyl-l-leucyl-l-alpha-glutamyl-l-isoleucyl-l-lysyl-l-arginyl-l-cysteinyl-l-leucine Pentakis(2,2,2-trifluoroacetate)

    12. L-leucine, L-isoleucyl-l-.alpha.-aspartyl-l-glutaminyl-l-glutaminyl-l-valyl-l-leucyl-l-seryl-l-arginyl-l-isoleucyl-l-lysyl-l-leucyl-l-.alpha.-glutamyl-l-isoleucyl-l-lysyl-l-arginyl-l-cysteinyl-, 2,2,2-trifluoroacetate (1:5)

    13. L-leucine, L-isoleucyl-l-alpha-aspartyl-l-glutaminyl-l-glutaminyl-l-valyl-l-leucyl-l-seryl-l-arginyl-l-isoleucyl-l-lysyl-l-leucyl-l-alpha-glutamyl-l-isoleucyl-l-lysyl-l-arginyl-l-cysteinyl-, 2,2,2-trifluoroacetate (1:5)

    2.4 Create Date
    2015-10-24
    3 Chemical and Physical Properties
    Molecular Weight 2625.6 g/mol
    Molecular Formula C100H168F15N27O35S
    Hydrogen Bond Donor Count37
    Hydrogen Bond Acceptor Count56
    Rotatable Bond Count77
    Exact Mass2625.1710886 g/mol
    Monoisotopic Mass2624.1677338 g/mol
    Topological Polar Surface Area1070 Ų
    Heavy Atom Count178
    Formal Charge0
    Complexity4290
    Isotope Atom Count0
    Defined Atom Stereocenter Count20
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count6
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Enzyme Activators

    Compounds or factors that act on a specific enzyme to increase its activity. (See all compounds classified as Enzyme Activators.)

    Urological Agents

    Drugs used in the treatment of urological conditions and diseases such as URINARY INCONTINENCE and URINARY TRACT INFECTIONS. (See all compounds classified as Urological Agents.)