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    Dihexa

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1401708-83-5, L-isoleucinamide, n-(1-oxohexyl)-l-tyrosyl-n-(6-amino-6-oxohexyl)-, 9wyx65a5c2, N-hexanoic-tyr-ile-(6) aminohexanoic amide, Pnb-0408, 6-(2-(2-hexanamido-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido)hexanamide
    Molecular Formula
    C27H44N4O5
    Molecular Weight
    504.7  g/mol
    InChI Key
    XEUVNVNAVKZSPT-JTJYXVOQSA-N
    FDA UNII
    9WYX65A5C2
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide
    2.1.2 InChI
    InChI=1S/C27H44N4O5/c1-4-6-8-12-24(34)30-22(18-20-13-15-21(32)16-14-20)26(35)31-25(19(3)5-2)27(36)29-17-10-7-9-11-23(28)33/h13-16,19,22,25,32H,4-12,17-18H2,1-3H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,35)/t19-,22-,25-/m0/s1
    2.1.3 InChI Key
    XEUVNVNAVKZSPT-JTJYXVOQSA-N
    2.1.4 Canonical SMILES
    CCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)CC)C(=O)NCCCCCC(=O)N
    2.1.5 Isomeric SMILES
    CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCCCCCC(=O)N
    2.2 Other Identifiers
    2.2.1 UNII
    9WYX65A5C2
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. N-hexanoic-tyr-ile-(6) Aminohexanoic Amide

    2.3.2 Depositor-Supplied Synonyms

    1. 1401708-83-5

    2. L-isoleucinamide, N-(1-oxohexyl)-l-tyrosyl-n-(6-amino-6-oxohexyl)-

    3. 9wyx65a5c2

    4. N-hexanoic-tyr-ile-(6) Aminohexanoic Amide

    5. Pnb-0408

    6. 6-(2-(2-hexanamido-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido)hexanamide

    7. (2s,3s)-n-(6-amino-6-oxohexyl)-2-[[(2s)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide

    8. 6-[(2s,3s)-2-[(2s)-2-hexanamido-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]hexanamide

    9. Hexanoyl-tyr-ile-ahx-nh2

    10. Unii-9wyx65a5c2

    11. Dtxsid701032895

    12. Glxc-25923

    13. Ath-1001

    14. Zinc605699141

    15. Cs-6864

    16. Hy-16969

    17. Pnb-0408; Hexanoyl-tyr-ile-ahx-nh2

    18. N-(1-oxohexyl)-l-tyrosyl-n-(6-amino-6-oxohexyl)-l-isoleucinamide

    2.4 Create Date
    2017-06-30
    3 Chemical and Physical Properties
    Molecular Weight 504.7 g/mol
    Molecular Formula C27H44N4O5
    XLogP32.3
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count18
    Exact Mass504.33117052 g/mol
    Monoisotopic Mass504.33117052 g/mol
    Topological Polar Surface Area151 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity679
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1