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    Aliskiren Fumarate

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: Aliskiren (fumarate), 1196835-68-3, 173334-58-2, Aliskirenfumarate, (2e)-but-2-enedioic acid; bis((2s,4s,5s,7s)-5-amino-n-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide), 5-amino-n-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonanamide fumarate
    Molecular Formula
    C34H57N3O10
    Molecular Weight
    667.8  g/mol
    InChI Key
    RSFGNDXWVZPKJA-KVBHIGNWSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;(E)-but-2-enedioic acid
    2.1.2 InChI
    InChI=1S/C30H53N3O6.C4H4O4/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t22-,23-,24-,25-;/m0./s1
    2.1.3 InChI Key
    RSFGNDXWVZPKJA-KVBHIGNWSA-N
    2.1.4 Canonical SMILES
    CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.C(=CC(=O)O)C(=O)O
    2.1.5 Isomeric SMILES
    CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.C(=C/C(=O)O)\C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Aliskiren (fumarate)

    2. 1196835-68-3

    3. 173334-58-2

    4. Aliskirenfumarate

    5. (2e)-but-2-enedioic Acid; Bis((2s,4s,5s,7s)-5-amino-n-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide)

    6. 5-amino-n-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonanamide Fumarate

    7. Chembl1667

    8. Mls006010401

    9. Hms3264i19

    10. Pharmakon1600-01505710

    11. Hy-12176b

    12. Mfcd27756642

    13. Nsc759185

    14. Akos025149418

    15. Akos037643745

    16. Ccg-213555

    17. Aliskiren Hemifumarate, >=95% (hplc)

    18. As-35076

    19. Smr004701404

    20. Cs-0134304

    21. Sr-05000001949

    22. Sr-05000001949-1

    23. Benzeneoctanamide, Delta-amino-n-(3-amino-2,2-dimethyl-3-oxopropyl)-gamma-hydroxy-4-methoxy-3-(3-methoxypropoxy)-alpha,zeta-bis(1-methylethyl)-, (alphas,gammas,deltas,zetas)-, (2e)-2-butenedioate (2:1)

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 667.8 g/mol
    Molecular Formula C34H57N3O10
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count21
    Exact Mass667.40439502 g/mol
    Monoisotopic Mass667.40439502 g/mol
    Topological Polar Surface Area221 Ų
    Heavy Atom Count47
    Formal Charge0
    Complexity836
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2