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    868540-15-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 868540-15-2, L-phenylalanine,(alphas)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoyl-l-leucyl-,phenylmethylester, 808-289-2, (6s,9s,12s)-benzyl 12-benzyl-9-isobutyl-2,2-dimethyl-4,7,10-trioxo-6-phenethyl-3-oxa-5,8,11-triazatridecan-13-oate, Benzyl ((s)-2-((tert-butoxycarbonyl)amino)-4-phenylbutanoyl)-l-leucyl-l-phenylalaninate, Mfcd29044885
    Molecular Formula
    C37H47N3O6
    Molecular Weight
    629.8  g/mol
    InChI Key
    AKIABKDAWVWIHO-CPCREDONSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
    2.1.2 InChI
    InChI=1S/C37H47N3O6/c1-26(2)23-31(38-33(41)30(40-36(44)46-37(3,4)5)22-21-27-15-9-6-10-16-27)34(42)39-32(24-28-17-11-7-12-18-28)35(43)45-25-29-19-13-8-14-20-29/h6-20,26,30-32H,21-25H2,1-5H3,(H,38,41)(H,39,42)(H,40,44)/t30-,31-,32-/m0/s1
    2.1.3 InChI Key
    AKIABKDAWVWIHO-CPCREDONSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 868540-15-2

    2. L-phenylalanine,(alphas)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoyl-l-leucyl-,phenylmethylester

    3. 808-289-2

    4. (6s,9s,12s)-benzyl 12-benzyl-9-isobutyl-2,2-dimethyl-4,7,10-trioxo-6-phenethyl-3-oxa-5,8,11-triazatridecan-13-oate

    5. Benzyl ((s)-2-((tert-butoxycarbonyl)amino)-4-phenylbutanoyl)-l-leucyl-l-phenylalaninate

    6. Mfcd29044885

    7. C37h47n3o6

    8. Benzyl (2s)-2-[[(2s)-4-methyl-2-[[(2s)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate

    9. Schembl84549

    10. Cs-m3177

    11. Akos025396431

    12. Bp-41189

    13. Cs-13228

    14. Hy-79863

    15. Pd196131

    16. F19668

    17. (6s,9s,12s)-benzyl 12-benzyl-9-isobutyl-2,2-dimethyl-4,7,10-trioxo-6-phenethyl-3-oxa-5,8,11-

    18. (6s,9s,12s)-benzyl12-benzyl-9-isobutyl-2,2-dimethyl-4,7,10-trioxo-6-phenethyl-3-oxa-5,8,11-triazatridecan-13-oate

    19. Benzyl (2s)-2-[[(2s)-2-[[(2s)-2-(tert-butoxycarbonylamino)-4-phenyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoate

    20. L-phenylalanine, (

    21. As)-

    22. A-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoyl-l-leucyl-, Phenylmethyl Ester

    2.3 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 629.8 g/mol
    Molecular Formula C37H47N3O6
    XLogP37.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count18
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area123
    Heavy Atom Count46
    Formal Charge0
    Complexity945
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1