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    CAS 866030-35-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 866030-35-5, S79dp4snc5, Tert-butyl n-[(1s,3s)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2s,4s)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate, [(1s,3s)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2s, 4s)-tetrahydro-4-(1-methy, 1,1-dimethylethyl n-((1s,3s)-3-((4-methoxy-3-(3-methoxypropoxy)phenyl)methyl)-4-methyl-1-((2s,4s)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl)pentyl)carbamate, Carbamic acid, n-((1s,3s)-3-((4-methoxy-3-(3-methoxypropoxy)phenyl)methyl)-4-methyl-1-((2s,4s)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl)pentyl)-, 1,1-dimethylethyl ester
    Molecular Formula
    C30H49NO7
    Molecular Weight
    535.7  g/mol
    InChI Key
    CYUJPKOZIGBPOO-IGRGDXOOSA-N
    FDA UNII
    S79DP4SNC5
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
    2.1.2 InChI
    InChI=1S/C30H49NO7/c1-19(2)22(15-21-11-12-25(35-9)27(16-21)36-14-10-13-34-8)17-24(31-29(33)38-30(5,6)7)26-18-23(20(3)4)28(32)37-26/h11-12,16,19-20,22-24,26H,10,13-15,17-18H2,1-9H3,(H,31,33)/t22-,23-,24-,26-/m0/s1
    2.1.3 InChI Key
    CYUJPKOZIGBPOO-IGRGDXOOSA-N
    2.1.4 Canonical SMILES
    CC(C)C1CC(OC1=O)C(CC(CC2=CC(=C(C=C2)OC)OCCCOC)C(C)C)NC(=O)OC(C)(C)C
    2.1.5 Isomeric SMILES
    CC(C)[C@@H]1C[C@H](OC1=O)[C@H](C[C@H](CC2=CC(=C(C=C2)OC)OCCCOC)C(C)C)NC(=O)OC(C)(C)C
    2.2 Other Identifiers
    2.2.1 UNII
    S79DP4SNC5
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 866030-35-5

    2. S79dp4snc5

    3. Tert-butyl N-[(1s,3s)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2s,4s)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate

    4. [(1s,3s)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2s, 4s)-tetrahydro-4-(1-methy

    5. 1,1-dimethylethyl N-((1s,3s)-3-((4-methoxy-3-(3-methoxypropoxy)phenyl)methyl)-4-methyl-1-((2s,4s)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl)pentyl)carbamate

    6. Carbamic Acid, N-((1s,3s)-3-((4-methoxy-3-(3-methoxypropoxy)phenyl)methyl)-4-methyl-1-((2s,4s)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl)pentyl)-, 1,1-dimethylethyl Ester

    7. [(1s,3s)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2s,4s)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamic Acid Tert-butyl Ester

    8. Intermediate Of Aliskiren

    9. Unii-s79dp4snc5

    10. Schembl842150

    11. Dtxsid60469997

    12. [(1s,3s)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2s,4s)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamic Acid 1,1-tert-butyl Ester

    13. Mfcd20526612

    14. Zinc72131527

    15. Akos015994960

    16. Akos016007785

    17. Ds-4442

    18. [(1s,3s)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2s, 4s)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamic Acid 1,1-tert-butyl Ester

    19. Ac-28921

    20. Cid 11649505

    21. Cs-0155178

    22. C76822

    23. A863116

    24. (3s)-3alpha-isopropyl-5beta-[(1s,3s)-1-(tert-butoxycarbonylamino)-3-[3-(3-methoxypropoxy)-4-methoxybenzyl]-4-methylpentyl]tetrahydrofuran-2-one

    25. {(1s,3s)-1-((2s,4s)-4-isopropyl-5-oxo-tetrahydrofuran-2-yl)-3-[4-methoxy-3-(3-methoxypropoxy)-benzyl]-4-methyl-pentyl}-carbamic Acid Tert-butyl Ester

    26. Tert-butyl {(3s)-3-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-4-methyl-1-[(2s,4s)-5-oxo-4-(propan-2-yl)oxolan-2-yl]pentyl}carbamate

    27. Tert-butyl((1s,3s)-1-((2s,4s)-4-isopropyl-5-oxotetrahydrofuran-2-yl)-3-(4-methoxy-3-(3-methoxypropoxy)benzyl)-4-methylpentyl)carbamate

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 535.7 g/mol
    Molecular Formula C30H49NO7
    XLogP36.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count16
    Exact Mass535.35090290 g/mol
    Monoisotopic Mass535.35090290 g/mol
    Topological Polar Surface Area92.3 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity720
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1