ChemSpider 2D Image | Tubulysin E | C42H63N5O9S

Tubulysin E

  • Molecular FormulaC42H63N5O9S
  • Average mass814.043 Da
  • Monoisotopic mass813.434631 Da
  • ChemSpider ID30792059

  • 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-3-{[(butyryloxy)methyl](N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino}-4-methylpentyl]-1,3-thiazol-4-yl}carbonyl)amino]-2-methyl-5-phenylpentanoic acid [ACD/IUPAC Name]
(2S,4R)-4-[({2-[(1R,3R)-1-Acetoxy-3-{[(butyryloxy)methyl](N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino}-4-methylpentyl]-1,3-thiazol-4-yl}carbonyl)amino]-2-methyl-5-phenylpentansäure [German] [ACD/IUPAC Name]
Acide (2S,4R)-4-[({2-[(1R,3R)-1-acétoxy-3-{[(butyryloxy)méthyl](N-{[(2R)-1-méthyl-2-pipéridinyl]carbonyl}-L-isoleucyl)amino}-4-méthylpentyl]-1,3-thiazol-4-yl}carbonyl)amino]-2-méthyl-5-phénylpentanoïq ue [French] [ACD/IUPAC Name]
Pentanoic acid, 4-[[[2-[(1R,3R)-1-(acetyloxy)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[[(2R)-1-methyl-2-piperidinyl]carbonyl]amino]-1-oxopentyl][(1-oxobutoxy)methyl]amino]pentyl]-4-thiazolyl]carbonyl]amino]- 2-methyl-5-phenyl-, (2S,4R)- [ACD/Index Name]
Tubulysin E
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
309935-58-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 948.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.6±3.0 kJ/mol
Flash Point: 527.2±34.3 °C
Index of Refraction: 1.545
Molar Refractivity: 218.4±0.3 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 14.61
ACD/KOC (pH 5.5): 46.66
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 12.51
ACD/KOC (pH 7.4): 39.93
Polar Surface Area: 213 Å2
Polarizability: 86.6±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 690.7±3.0 cm3

Click to predict properties on the Chemicalize site


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