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    Certepetide

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Certepetide [inn], Unii-7pf4546t2p, 7pf4546t2p, 2580154-02-3, L-cysteinamide, n-acetyl-l-cysteinyl-l-arginylglycyl-l-alpha-aspartyl-l-lysylglycyl-l-prolyl-l-alpha-aspartyl-, cyclic (1->9)-disulfide, S1,s9-cyclo(n-acetyl-l-cysteinyl-l-arginylglycyl-l-alpha-aspartyl-l-lysylglycyl-l-prolyl-l-alpha-aspartyl-l-cysteinamide)
    Molecular Formula
    C37H60N14O14S2
    Molecular Weight
    989.1  g/mol
    InChI Key
    YPHPUVJQSYACEN-HUVRVWIJSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(6S,9S,15S,18R,23R,26S,29S)-18-acetamido-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid
    2.1.2 InChI
    InChI=1S/C37H60N14O14S2/c1-18(52)45-24-17-67-66-16-23(30(39)59)50-34(63)22(13-29(57)58)49-36(65)25-8-5-11-51(25)27(54)15-44-32(61)19(6-2-3-9-38)47-33(62)21(12-28(55)56)46-26(53)14-43-31(60)20(48-35(24)64)7-4-10-42-37(40)41/h19-25H,2-17,38H2,1H3,(H2,39,59)(H,43,60)(H,44,61)(H,45,52)(H,46,53)(H,47,62)(H,48,64)(H,49,65)(H,50,63)(H,55,56)(H,57,58)(H4,40,41,42)/t19-,20-,21-,22-,23-,24-,25-/m0/s1
    2.1.3 InChI Key
    YPHPUVJQSYACEN-HUVRVWIJSA-N
    2.1.4 Canonical SMILES
    CC(=O)NC1CSSCC(NC(=O)C(NC(=O)C2CCCN2C(=O)CNC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC1=O)CCCN=C(N)N)CC(=O)O)CCCCN)CC(=O)O)C(=O)N
    2.1.5 Isomeric SMILES
    CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)CCCN=C(N)N)CC(=O)O)CCCCN)CC(=O)O)C(=O)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Certepetide [inn]

    2. Unii-7pf4546t2p

    3. 7pf4546t2p

    4. 2580154-02-3

    5. L-cysteinamide, N-acetyl-l-cysteinyl-l-arginylglycyl-l-alpha-aspartyl-l-lysylglycyl-l-prolyl-l-alpha-aspartyl-, Cyclic (1->9)-disulfide

    6. S1,s9-cyclo(n-acetyl-l-cysteinyl-l-arginylglycyl-l-alpha-aspartyl-l-lysylglycyl-l-prolyl-l-alpha-aspartyl-l-cysteinamide)

    7. Cend-1;irgd

    8. Hy-p3448

    9. Cs-0542311

    2.3 Create Date
    2022-09-05
    3 Chemical and Physical Properties
    Molecular Weight 989.1 g/mol
    Molecular Formula C37H60N14O14S2
    XLogP3-9.4
    Hydrogen Bond Donor Count14
    Hydrogen Bond Acceptor Count18
    Rotatable Bond Count14
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area512
    Heavy Atom Count67
    Formal Charge0
    Complexity1870
    Isotope Atom Count0
    Defined Atom Stereocenter Count7
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1