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

4-[({2-[1-Acetoxy-4-methyl-3-({[(3-methylbutanoyl)oxy]methyl}{N-[(1-methyl-2-piperidinyl)carbonyl]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 ID8073083

More details:

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

4-[({2-[1-Acetoxy-4-methyl-3-({[(3-methylbutanoyl)oxy]methyl}{N-[(1-methyl-2-piperidinyl)carbonyl]isoleucyl}amino)pentyl]-1,3-thiazol-4-yl}carbonyl)amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid [ACD/IUPAC Name]
4-[({2-[1-Acetoxy-4-methyl-3-({[(3-methylbutanoyl)oxy]methyl}{N-[(1-methyl-2-piperidinyl)carbonyl]isoleucyl}amino)pentyl]-1,3-thiazol-4-yl}carbonyl)amino]-5-(4-hydroxyphenyl)-2-methylpentansäure [German] [ACD/IUPAC Name]
Acide 4-[({2-[1-acétoxy-4-méthyl-3-({[(3-méthylbutanoyl)oxy]méthyl}{N-[(1-méthyl-2-pipéridinyl)carbonyl]isoleucyl}amino)pentyl]-1,3-thiazol-4-yl}carbonyl)amino]-5-(4-hydroxyphényl)-2-méthylpentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 4-[[[2-[1-(acetyloxy)-4-methyl-3-[[3-methyl-2-[[(1-methyl-2-piperidinyl)carbonyl]amino]-1-oxopentyl][(3-methyl-1-oxobutoxy)methyl]amino]pentyl]-4-thiazolyl]carbonyl]amino]-5-(4-hydroxy phenyl)-2-methyl- [ACD/Index Name]
TUBULYSIN A

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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