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    CAS 205393-21-1

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 205393-21-1, Bortezomib intermediates ii, (s)-2-amino-n-((r)-3-methyl-1-((3as,4s,6s,7ar)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)-3-phenylpropanamide hydrochloride, (2s)-2-amino-n-[(1r)-3-methyl-1-[(1s,2s,6r,8s)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide;hydrochloride, (alphas)-alpha-amino-n-[(1r)-1-[(3as,4s,6s,7ar)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol, Mfcd18252917
    Molecular Formula
    C24H38BClN2O3
    Molecular Weight
    448.8  g/mol
    InChI Key
    BYRWVECJDRGBAH-UMPWXGAWSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-amino-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide;hydrochloride
    2.1.2 InChI
    InChI=1S/C24H37BN2O3.ClH/c1-15(2)11-21(27-22(28)18(26)12-16-9-7-6-8-10-16)25-29-20-14-17-13-19(23(17,3)4)24(20,5)30-25;/h6-10,15,17-21H,11-14,26H2,1-5H3,(H,27,28);1H/t17-,18-,19-,20+,21-,24-;/m0./s1
    2.1.3 InChI Key
    BYRWVECJDRGBAH-UMPWXGAWSA-N
    2.1.4 Canonical SMILES
    B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)N.Cl
    2.1.5 Isomeric SMILES
    B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)N.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 205393-21-1

    2. Bortezomib Intermediates Ii

    3. (s)-2-amino-n-((r)-3-methyl-1-((3as,4s,6s,7ar)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)-3-phenylpropanamide Hydrochloride

    4. (2s)-2-amino-n-[(1r)-3-methyl-1-[(1s,2s,6r,8s)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide;hydrochloride

    5. (alphas)-alpha-amino-n-[(1r)-1-[(3as,4s,6s,7ar)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol

    6. Mfcd18252917

    7. Akos024462775

    8. Ds-7916

    9. Ac-24854

    10. N-{(1r)-3-methyl-1-[(1s,2s,6r,8s)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-4-yl]butyl}-l-phenylalaninamide Hydrochloride (1:1)

    11. C73889

    12. 393a211

    13. A879572

    14. (alphas)-alpha-amino-n-[(1r)-1-[(3as,4s,6s,7ar)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-3-methylbutyl]benzenepropanamide Hydrochloride (bortezomib Intermediate Ii)

    15. (s)-2-amino-n-((r)-3-methyl-1-((3as,4s,6s,7ar)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)-3-phenylpropanamidehydrochloride

    16. Benzenepropanamide, Alpha-amino-n-[(1r)-1-[(3as,4s,6s,7ar)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-3-methylbutyl]-, Hydrochloride (1:1), (alphas)-

    2.3 Create Date
    2015-01-12
    3 Chemical and Physical Properties
    Molecular Weight 448.8 g/mol
    Molecular Formula C24H38BClN2O3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count7
    Exact Mass448.2664009 g/mol
    Monoisotopic Mass448.2664009 g/mol
    Topological Polar Surface Area73.6 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity636
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2