ChemSpider 2D Image | (2S,4R)-4-{[(2-{(1R,3R)-1-Acetoxy-3-[(acetoxymethyl)(N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]-4-methylpentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpentanoic acid | C40H59N5O9S

(2S,4R)-4-{[(2-{(1R,3R)-1-Acetoxy-3-[(acetoxymethyl)(N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]-4-methylpentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpentanoic acid

  • Molecular FormulaC40H59N5O9S
  • Average mass785.990 Da
  • Monoisotopic mass785.403320 Da
  • ChemSpider ID9586623

  • 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-[(acetoxymethyl)(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-[(acetoxymethyl)(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-[(acétoxyméthyl)(N-{[(2R)-1-méthyl-2-pipéridinyl]carbonyl}-L-isoleucyl)amino]-4-méthylpentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-méthyl-5-phénylpentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 4-[[[2-[(1R,3R)-1-(acetyloxy)-3-[[(acetyloxy)methyl][(2S,3S)-3-methyl-2-[[[(2R)-1-methyl-2-piperidinyl]carbonyl]amino]-1-oxopentyl]amino]-4-methylpentyl]-4-thiazolyl]carbonyl]amino]-2- methyl-5-phenyl-, (2S,4R)- [ACD/Index Name]
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[acetyloxymethyl-[(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
799822-09-6 [RN]
Tubulysin H

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

Density: 1.2±0.1 g/cm3
Boiling Point: 936.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.7±3.0 kJ/mol
Flash Point: 520.1±34.3 °C
Index of Refraction: 1.549
Molar Refractivity: 209.1±0.3 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 4.10
ACD/KOC (pH 5.5): 18.79
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 3.51
ACD/KOC (pH 7.4): 16.08
Polar Surface Area: 213 Å2
Polarizability: 82.9±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 657.6±3.0 cm3

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