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    Alarelin Acetate

    ACTIVE PHARMA INGREDIENTS

    REF. STANDARDS & IMPURITIES

    PharmaCompass
    $ API Ref.Price (USD/KG) : 429,150Xls

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    2D Structure
    Also known as: Alarelin acetate, 148029-26-9, Chembl3903794, Akos037515783
    Molecular Formula
    C56H78N16O12
    Molecular Weight
    1167.3  g/mol
    InChI Key
    QLGKMLRGKPKGKI-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[1-[[1-[[1-[[1-[[1-[[1-[[5-(diaminomethylideneamino)-1-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
    2.1.2 InChI
    InChI=1S/C56H78N16O12/c1-5-60-54(83)45-13-9-21-72(45)55(84)39(12-8-20-61-56(57)58)66-50(79)40(22-30(2)3)67-47(76)31(4)64-49(78)41(23-32-14-16-35(74)17-15-32)68-53(82)44(28-73)71-51(80)42(24-33-26-62-37-11-7-6-10-36(33)37)69-52(81)43(25-34-27-59-29-63-34)70-48(77)38-18-19-46(75)65-38/h6-7,10-11,14-17,26-27,29-31,38-45,62,73-74H,5,8-9,12-13,18-25,28H2,1-4H3,(H,59,63)(H,60,83)(H,64,78)(H,65,75)(H,66,79)(H,67,76)(H,68,82)(H,69,81)(H,70,77)(H,71,80)(H4,57,58,61)
    2.1.3 InChI Key
    QLGKMLRGKPKGKI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Alarelin Acetate

    2. 148029-26-9

    3. Chembl3903794

    4. Akos037515783

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 1167.3 g/mol
    Molecular Formula C56H78N16O12
    XLogP3-0.6
    Hydrogen Bond Donor Count15
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count30
    Exact Mass1166.59851199 g/mol
    Monoisotopic Mass1166.59851199 g/mol
    Topological Polar Surface Area432 Ų
    Heavy Atom Count84
    Formal Charge0
    Complexity2320
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count9
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1