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    CAS 868540-16-3

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 868540-16-3, Cflz-567, (alphas)-alpha-[(4-morpholinylacetyl)amino]benzenebutanoyl-l-leucyl-l-phenylalanine, (s)-2-((s)-4-methyl-2-((s)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenylpropanoic acid., C31h42n4o6, (2s)-2-[[(2s)-4-methyl-2-[[(2s)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
    Molecular Formula
    C31H42N4O6
    Molecular Weight
    566.7  g/mol
    InChI Key
    MIVQDKORYUSPTQ-QKDODKLFSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
    2.1.2 InChI
    InChI=1S/C31H42N4O6/c1-22(2)19-26(30(38)34-27(31(39)40)20-24-11-7-4-8-12-24)33-29(37)25(14-13-23-9-5-3-6-10-23)32-28(36)21-35-15-17-41-18-16-35/h3-12,22,25-27H,13-21H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)(H,39,40)/t25-,26-,27-/m0/s1
    2.1.3 InChI Key
    MIVQDKORYUSPTQ-QKDODKLFSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCC2=CC=CC=C2)NC(=O)CN3CCOCC3
    2.1.5 Isomeric SMILES
    CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCC2=CC=CC=C2)NC(=O)CN3CCOCC3
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 868540-16-3

    2. Cflz-567

    3. (alphas)-alpha-[(4-morpholinylacetyl)amino]benzenebutanoyl-l-leucyl-l-phenylalanine

    4. (s)-2-((s)-4-methyl-2-((s)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenylpropanoic Acid.

    5. C31h42n4o6

    6. (2s)-2-[[(2s)-4-methyl-2-[[(2s)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic Acid

    7. Schembl84543

    8. Bcp09712

    9. Cs-m2882

    10. Mfcd28137654

    11. Akos025396663

    12. Ds-8572

    13. (s)-2-((s)-4-methyl-2-((s)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenyipropanoic Acid

    14. Ac-28808

    15. A863023

    16. (

    17. As)-

    18. A-[[2-(4-morpholinyl)acetyl]amino]benzenebutanoyl-l-leucyl-

    19. (s)-2-((s)-4-methyl-2-((s)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenylpropanoicacid

    20. Lphenylalanine (s)(4morpholinylacetyl)aminobenzenebutanoyllleucyl (9ci);(s)-2-((s)-4-methyl-2-((s)-2-(2-morpholinoacetamido)-4-phenylbutanamido)pentanamido)-3-phenylpropanoic Acid

    2.3 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 566.7 g/mol
    Molecular Formula C31H42N4O6
    XLogP31.3
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count15
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area137
    Heavy Atom Count41
    Formal Charge0
    Complexity835
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1