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    Tiplimotide

    PharmaCompass
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    2D Structure
    Also known as: Unii-6vn101530y, 178823-49-9, Nbi-5788, Tiplimotide [inn], Nbi5788, Nbi 5788
    Molecular Formula
    C87H142N24O21
    Molecular Weight
    1860.2  g/mol
    InChI Key
    NITUEMISTORFON-PPFXTMJRSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2R)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C87H142N24O21/c1-15-47(10)67(82(127)105-66(46(8)9)81(126)108-69(51(14)113)84(129)110-35-23-29-60(110)77(122)97-54(28-21-33-94-87(91)92)72(117)107-68(50(13)112)85(130)111-36-24-31-62(111)86(131)132)106-76(121)59(40-63(90)114)99-71(116)49(12)96-73(118)57(38-52-25-17-16-18-26-52)101-74(119)56(37-43(2)3)100-75(120)58(39-53-41-93-42-95-53)102-79(124)64(44(4)5)104-80(125)65(45(6)7)103-78(123)61-30-22-34-109(61)83(128)55(27-19-20-32-88)98-70(115)48(11)89/h16-18,25-26,41-51,54-62,64-69,112-113H,15,19-24,27-40,88-89H2,1-14H3,(H2,90,114)(H,93,95)(H,96,118)(H,97,122)(H,98,115)(H,99,116)(H,100,120)(H,101,119)(H,102,124)(H,103,123)(H,104,125)(H,105,127)(H,106,121)(H,107,117)(H,108,126)(H,131,132)(H4,91,92,94)/t47-,48+,49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,64-,65-,66-,67-,68-,69-/m0/s1
    2.1.3 InChI Key
    NITUEMISTORFON-PPFXTMJRSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(C)C)NC(=O)C(CC4=CN=CN4)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)C(CCCCN)NC(=O)C(C)N
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCCN)NC(=O)[C@@H](C)N
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 83-ala-84-lys-89-leu-91-ala-mbp(83-99)

    2. Myelin Basic Protein (83-99), Ala(83)-lys(84)-leu(89)-ala(91)-

    3. Myelin Basic Protein (83-99), Alanyl(83)-lysyl(84)-leucyl(89)-alanyl(91)-

    4. Nbi 5788

    5. Nbi-5788

    2.2.2 Depositor-Supplied Synonyms

    1. Unii-6vn101530y

    2. 178823-49-9

    3. Nbi-5788

    4. Tiplimotide [inn]

    5. Nbi5788

    6. Nbi 5788

    7. 6vn101530y

    8. L-proline, D-alanyl-l-lysyl-l-prolyl-l-valyl-l-valyl-l-histidyl-l-leucyl-l-phenylalanyl-l-alanyl-l-asparaginyl-l-isoleucyl-l-valyl-l-threonyl-l-prolyl-l-arginyl-l-threonyl-

    9. 83-ala-84-lys-89-leu-91-ala-mbp(83-99)

    10. Myelin Basic Protein (83-99), Ala(83)-lys(84)-leu(89)-ala(91)-

    11. Myelin Basic Protein (83-99), Alanyl(83)-lysyl(84)-leucyl(89)-alanyl(91)-

    12. D-alanyl-l-lysyl-l-prolyl-l-valyl-l-valyl-l-histidyl-l-leucyl-l-phenylalanyl-l-alanyl-l-asparaginyl-l-isoleucyl-l-valyl-l-threonyl-l-prolyl-l-arginyl-l-threonyl-l-prolinamide

    2.3 Create Date
    2008-12-10
    3 Chemical and Physical Properties
    Molecular Weight 1860.2 g/mol
    Molecular Formula C87H142N24O21
    XLogP3-3.4
    Hydrogen Bond Donor Count22
    Hydrogen Bond Acceptor Count25
    Rotatable Bond Count53
    Exact Mass1859.07813764 g/mol
    Monoisotopic Mass1859.07813764 g/mol
    Topological Polar Surface Area705 Ų
    Heavy Atom Count132
    Formal Charge0
    Complexity3980
    Isotope Atom Count0
    Defined Atom Stereocenter Count20
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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