ChemSpider 2D Image | (2S,4R)-4-{[(2-{(1R,3R)-1-Acetoxy-4-methyl-3-[{[(3-methylbutanoyl)oxy]methyl}(N-{[(2S)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-5-(4-hydroxyphenyl)-2 -methylpentanoic acid | C43H65N5O10S

(2S,4R)-4-{[(2-{(1R,3R)-1-Acetoxy-4-methyl-3-[{[(3-methylbutanoyl)oxy]methyl}(N-{[(2S)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-5-(4-hydroxyphenyl)-2 -methylpentanoic acid

  • Molecular FormulaC43H65N5O10S
  • Average mass844.069 Da
  • Monoisotopic mass843.445190 Da
  • ChemSpider ID114391354

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,4R)-4-{[(2-{(1R,3R)-1-Acetoxy-4-methyl-3-[{[(3-methylbutanoyl)oxy]methyl}(N-{[(2S)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-5-(4-hydroxyphenyl)-2 -methylpentanoic acid [ACD/IUPAC Name]
(2S,4R)-4-{[(2-{(1R,3R)-1-Acetoxy-4-methyl-3-[{[(3-methylbutanoyl)oxy]methyl}(N-{[(2S)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-5-(4-hydroxyphenyl)-2 -methylpentansäure [German] [ACD/IUPAC Name]
Acide (2S,4R)-4-{[(2-{(1R,3R)-1-acétoxy-4-méthyl-3-[{[(3-méthylbutanoyl)oxy]méthyl}(N-{[(2S)-1-méthyl-2-pipéridinyl]carbonyl}-L-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-5-(4-hydroxyphé nyl)-2-méthylpentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 4-[[[2-[(1R,3R)-1-(acetyloxy)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[[(2S)-1-methyl-2-piperidinyl]carbonyl]amino]-1-oxopentyl][(3-methyl-1-oxobutoxy)methyl]amino]pentyl]-4-thiazolyl]carbony l]amino]-5-(4-hydroxyphenyl)-2-methyl-, (2S,4R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 979.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.6±3.0 kJ/mol
Flash Point: 546.4±34.3 °C
Index of Refraction: 1.550
Molar Refractivity: 224.9±0.3 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 12.95
ACD/KOC (pH 5.5): 42.06
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 12.46
ACD/KOC (pH 7.4): 40.49
Polar Surface Area: 233 Å2
Polarizability: 89.1±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 706.0±3.0 cm3

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