ChemSpider 2D Image | (4S,7S,13S,16S,22S)-1-Amino-22-{[(2S)-5-amino-1-({2-[(2S)-2-({(2S)-6-amino-1-[(2-{[(2S)-4-carboxy-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]amino}-1-oxo-2-butanyl]amino}-2-oxoethyl)amino]-1-oxo-2-hexanyl} carbamoyl)-1-pyrrolidinyl]-2-oxoethyl}amino)-1,5-dioxo-2-pentanyl]carbamoyl}-16-[(3R)-4-amino-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}butyl]-7-methyl-4-(3-m ethylbutyl)-2,5,8,11,14,17,20-heptaoxo-13-(1 | C68H111N19O28S

(4S,7S,13S,16S,22S)-1-Amino-22-{[(2S)-5-amino-1-({2-[(2S)-2-({(2S)-6-amino-1-[(2-{[(2S)-4-carboxy-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]amino}-1-oxo-2-butanyl]amino}-2-oxoethyl)amino]-1-oxo-2-hexanyl} carbamoyl)-1-pyrrolidinyl]-2-oxoethyl}amino)-1,5-dioxo-2-pentanyl]carbamoyl}-16-[(3R)-4-amino-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}butyl]-7-methyl-4-(3-m ethylbutyl)-2,5,8,11,14,17,20-heptaoxo-13-(1

  • Molecular FormulaC68H111N19O28S
  • Average mass1674.784 Da
  • Monoisotopic mass1673.756714 Da
  • ChemSpider ID26332675

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4S,7S,13S,16S,22S)-1-Amino-22-{[(2S)-5-amino-1-({2-[(2S)-2-({(2S)-6-amino-1-[(2-{[(2S)-4-carboxy-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]amino}-1-oxo-2-butanyl]amino}-2-oxoethyl)amino]-1-oxo-2-hexanyl} carbamoyl)-1-pyrrolidinyl]-2-oxoethyl}amino)-1,5-dioxo-2-pentanyl]carbamoyl}-16-[(3R)-4-amino-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}butyl]-7-methyl-4-(3-m ethylbutyl)-2,5,8,11,14,17,20-heptaoxo-13-(1 [ACD/IUPAC Name]
(4S,7S,13S,16S,22S)-1-Amino-22-{[(2S)-5-amino-1-({2-[(2S)-2-({(2S)-6-amino-1-[(2-{[(2S)-4-carboxy-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]amino}-1-oxo-2-butanyl]amino}-2-oxoethyl)amino]-1-oxo-2-hexanyl} carbamoyl)-1-pyrrolidinyl]-2-oxoethyl}amino)-1,5-dioxo-2-pentanyl]carbamoyl}-16-[(3R)-4-amino-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}butyl]-7-methyl-4-(3-m ethylbutyl)-2,5,8,11,14,17,20-heptaoxo-13-(1 [German] [ACD/IUPAC Name]
Acide (4S,7S,13S,16S,22S)-1-amino-22-{[(2S)-5-amino-1-({2-[(2S)-2-({(2S)-6-amino-1-[(2-{[(2S)-4-carboxy-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]amino}-1-oxo-2-butanyl]amino}-2-oxoéthyl)amino]-1-oxo-2-he xanyl}carbamoyl)-1-pyrrolidinyl]-2-oxoéthyl}amino)-1,5-dioxo-2-pentanyl]carbamoyl}-16-[(3R)-4-amino-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}butyl]-7-méthyl- 4-(3-méthylbutyl)-2,5,8,11,14,17,20-heptaoxo [French] [ACD/IUPAC Name]
G(Hle)AGA(thiazol-4-yl)K(5-GalO)GEQGPKGET
Gly(Hle)AlaGlyAla(thiazol-4-yl)Lys(5-GalO)GlyGluGlnGlyProLysGlyGluThr
glycyl-5-methyl-L-norleucyl-L-alanylglycyl-3-(1,3-thiazol-4-yl)-L-alanyl-(5R)-5-(β-D-galactopyranosyloxy)-L-lysyl-glycyl-L-α-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-α-glutamyl-
glycyl-5-methyl-L-norleucyl-L-alanylglycyl-3-(1,3-thiazol-4-yl)-L-alanyl-(5R)-5-(β-D-galactopyranosyloxy)-L-lysyl-glycyl-L-α-glutamyl-L-glutaminylglycyl-L-prolyl-L-lysylglycyl-L-α-glutamyl-L-threonine
Gly-Hle-Ala-Gly-Ala(thiazol-4-yl)-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr
L-Threonine [ACD/Index Name] [ACD/IUPAC Name] [JP15] [Wiki]
  • Miscellaneous

    • Chemical Class:

      A fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5<stereo>R</stereo>)-5-(<stereo>beta</stereo>-<stereo>D</stereo>-galactopyranosyloxy)lysyl, glycyl. <locant>alpha</locant>-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, <locant>alpha</locant>-glutamyl and threonine residues coupled in sequence. ChEBI CHEBI:62391
      A fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. ChEBI CHEBI:62391

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 2088.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 369.2±3.0 kJ/mol
Flash Point: 1216.6±34.3 °C
Index of Refraction: 1.629
Molar Refractivity: 402.9±0.4 cm3
#H bond acceptors: 47
#H bond donors: 29
#Freely Rotating Bonds: 54
#Rule of 5 Violations: 3
ACD/LogP: -9.05
ACD/LogD (pH 5.5): -12.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 792 Å2
Polarizability: 159.7±0.5 10-24cm3
Surface Tension: 88.3±5.0 dyne/cm
Molar Volume: 1134.0±5.0 cm3

Click to predict properties on the Chemicalize site


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