Found 1 result

Search term: 9437933 (Found by CSID)
ChemSpider 2D Image | (2S,4R)-4-[({2-[(1R,3R)-1-Acetoxy-4-methyl-3-{(N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)[(propionyloxy)methyl]amino}pentyl]-1,3-thiazol-4-yl}carbonyl)amino]-5-(4-hydroxyphenyl)-2-methylpe ntanoic acid | C41H61N5O10S

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

  • Molecular FormulaC41H61N5O10S
  • Average mass816.016 Da
  • Monoisotopic mass815.413940 Da
  • ChemSpider ID9437933

  • 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-{(N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)[(propionyloxy)methyl]amino}pentyl]-1,3-thiazol-4-yl}carbonyl)amino]-5-(4-hydroxyphenyl)-2-methylpe ntanoic acid [ACD/IUPAC Name]
(2S,4R)-4-[({2-[(1R,3R)-1-Acetoxy-4-methyl-3-{(N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)[(propionyloxy)methyl]amino}pentyl]-1,3-thiazol-4-yl}carbonyl)amino]-5-(4-hydroxyphenyl)-2-methylpe ntansäure [German] [ACD/IUPAC Name]
Acide (2S,4R)-4-[({2-[(1R,3R)-1-acétoxy-4-méthyl-3-{(N-{[(2R)-1-méthyl-2-pipéridinyl]carbonyl}-L-isoleucyl)[(propionyloxy)méthyl]amino}pentyl]-1,3-thiazol-4-yl}carbonyl)amino]-5-(4-hydroxyphényl)-2-mé thylpentanoïque [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-oxopropoxy)methyl]amino]pentyl]-4-thiazolyl]carbonyl]amino] -5-(4-hydroxyphenyl)-2-methyl-, (2S,4R)- [ACD/Index Name]
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(propanoyloxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
205304-88-7 [RN]
Tubulysin C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 972.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.4±3.0 kJ/mol
Flash Point: 542.0±34.3 °C
Index of Refraction: 1.554
Molar Refractivity: 215.6±0.3 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 2.92
ACD/KOC (pH 5.5): 14.49
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 2.81
ACD/KOC (pH 7.4): 13.95
Polar Surface Area: 233 Å2
Polarizability: 85.5±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 672.6±3.0 cm3

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