Cas no 78088-46-7 (L-Lysinamide,6-carboxy-N6-[N-(1-oxododecyl)-L-alanyl-D-g-glutamyl]-, (6S)- (9CI))

L-Lysinamide,6-carboxy-N6-[N-(1-oxododecyl)-L-alanyl-D-g-glutamyl]-, (6S)- (9CI) structure
78088-46-7 structure
Product Name:L-Lysinamide,6-carboxy-N6-[N-(1-oxododecyl)-L-alanyl-D-g-glutamyl]-, (6S)- (9CI)
CAS No:78088-46-7
MF:C27H49N5O8
MW:571.706667661667
CID:570619
PubChem ID:3086083
Update Time:2025-04-19

L-Lysinamide,6-carboxy-N6-[N-(1-oxododecyl)-L-alanyl-D-g-glutamyl]-, (6S)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • L-Lysinamide,6-carboxy-N6-[N-(1-oxododecyl)-L-alanyl-D-g-glutamyl]-, (6S)- (9CI)
    • (2S,6S)-6,7-diamino-2-[[(4R)-4-carboxy-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]butanoyl]amino]-7-oxoheptanoic acid
    • TABILAUTIDE
    • (2S,6S)-6,7-diamino-2-[[(4R)-4-[[(2S)-2-(dodecanoylamino)propanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-7-oxoheptanoic acid
    • Tabilautide [INN]
    • UNII-EZ61NB05TG
    • SCHEMBL446062
    • 78088-46-7
    • CHEMBL3989637
    • EZ61NB05TG
    • threo-6-Carbamoyl-N(sup 2)-(N-(N-lauroyl-L-alanyl)-D-gamma-glutamyl)-L-lysine
    • Q15634101
    • NS00125501
    • DTXSID00228722
    • Inchi: 1S/C27H49N5O8/c1-3-4-5-6-7-8-9-10-11-15-22(33)30-18(2)25(36)32-21(27(39)40)16-17-23(34)31-20(26(37)38)14-12-13-19(28)24(29)35/h18-21H,3-17,28H2,1-2H3,(H2,29,35)(H,30,33)(H,31,34)(H,32,36)(H,37,38)(H,39,40)/t18-,19-,20-,21+/m0/s1
    • InChI Key: TUNXCNXMSJZNPO-XSDIEEQYSA-N
    • SMILES: O=C(CCCCCCCCCCC)N[C@@H](C)C(N[C@@H](C(=O)O)CCC(N[C@H](C(=O)O)CCC[C@@H](C(N)=O)N)=O)=O

Computed Properties

  • Exact Mass: 571.35800
  • Monoisotopic Mass: 571.35811354g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 40
  • Rotatable Bond Count: 24
  • Complexity: 823
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.1
  • Topological Polar Surface Area: 231?2

Experimental Properties

  • PSA: 231.01000
  • LogP: 3.88720
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