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Search term: 78442688 (Found by CSID)
ChemSpider 2D Image | (2S,4R)-5-(4-Hydroxyphenyl)-2-methyl-4-{[(2-{(3R)-4-methyl-3-[methyl(N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}pentanoic acid | C36H55N5O6S

(2S,4R)-5-(4-Hydroxyphenyl)-2-methyl-4-{[(2-{(3R)-4-methyl-3-[methyl(N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}pentanoic acid

  • Molecular FormulaC36H55N5O6S
  • Average mass685.917 Da
  • Monoisotopic mass685.387329 Da
  • ChemSpider ID78442688

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,4R)-5-(4-Hydroxyphenyl)-2-methyl-4-{[(2-{(3R)-4-methyl-3-[methyl(N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}pentanoic acid [ACD/IUPAC Name]
(2S,4R)-5-(4-Hydroxyphenyl)-2-methyl-4-{[(2-{(3R)-4-methyl-3-[methyl(N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}pentansäure [German] [ACD/IUPAC Name]
Acide (2S,4R)-5-(4-hydroxyphényl)-2-méthyl-4-{[(2-{(3R)-4-méthyl-3-[méthyl(N-{[(2R)-1-méthyl-2-pipéridinyl]carbonyl}-L-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}pentanoïque [French] [ACD/IUPAC Name]
Benzenepentanoic acid, 4-hydroxy-α-methyl-γ-[[[2-[(3R)-4-methyl-3-[methyl[(2S,3S)-3-methyl-2-[[[(2R)-1-methyl-2-piperidinyl]carbonyl]amino]-1-oxopentyl]amino]pentyl]-4-thiazolyl]carbonyl]amino ]-, (αS,γR)- [ACD/Index Name]
Pretubulysin 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: 911.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.9±3.0 kJ/mol
Flash Point: 505.1±34.3 °C
Index of Refraction: 1.562
Molar Refractivity: 188.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.40
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.25
Polar Surface Area: 180 Å2
Polarizability: 74.9±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 582.3±3.0 cm3

Click to predict properties on the Chemicalize site


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