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    Maveropepimut-S

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Sura24, Unii-ny63er645e, Ny63er645e, Ser-thr-phe-lys-asn-trp-pro-phe-leu, Maveropepimut-s component sura24 [usan], 735328-90-2
    Molecular Formula
    C57H78N12O13
    Molecular Weight
    1139.3  g/mol
    InChI Key
    MXWIKVYFWGTISW-MRBLUXKGSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
    2.1.2 InChI
    InChI=1S/C57H78N12O13/c1-32(2)25-45(57(81)82)67-52(76)41(26-34-15-6-4-7-16-34)64-54(78)46-22-14-24-69(46)56(80)44(28-36-30-61-39-20-11-10-19-37(36)39)66-53(77)43(29-47(60)72)63-50(74)40(21-12-13-23-58)62-51(75)42(27-35-17-8-5-9-18-35)65-55(79)48(33(3)71)68-49(73)38(59)31-70/h4-11,15-20,30,32-33,38,40-46,48,61,70-71H,12-14,21-29,31,58-59H2,1-3H3,(H2,60,72)(H,62,75)(H,63,74)(H,64,78)(H,65,79)(H,66,77)(H,67,76)(H,68,73)(H,81,82)/t33-,38+,40+,41+,42+,43+,44+,45+,46+,48+/m1/s1
    2.1.3 InChI Key
    MXWIKVYFWGTISW-MRBLUXKGSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)C(CO)N
    2.1.5 Isomeric SMILES
    C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CO)N)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Sura24

    2. Unii-ny63er645e

    3. Ny63er645e

    4. Ser-thr-phe-lys-asn-trp-pro-phe-leu

    5. Maveropepimut-s Component Sura24 [usan]

    6. 735328-90-2

    7. L-leucine, L-seryl-l-threonyl-l-phenylalanyl-l-lysyl-l-asparaginyl-l-tryptophyl-l-prolyl-l-phenylalanyl-

    8. L-seryl-l-threonyl-l-phenylalanyl-l-lysyl-l-asparaginyl-l-tryptophyl-l-prolyl-l-phenylalanyl-l-leucine

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 1139.3 g/mol
    Molecular Formula C57H78N12O13
    XLogP3-1.9
    Hydrogen Bond Donor Count14
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count32
    Exact Mass1138.58113059 g/mol
    Monoisotopic Mass1138.58113059 g/mol
    Topological Polar Surface Area413 Ų
    Heavy Atom Count82
    Formal Charge0
    Complexity2160
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1