ChemSpider 2D Image | (2S,4R)-4-{[(2-{(3R)-3-[(Hydroxymethyl)(N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]-4-methylpentyl}-1,3-thiazol-4-yl)carbonyl]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid | C36H55N5O7S

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

  • Molecular FormulaC36H55N5O7S
  • Average mass701.916 Da
  • Monoisotopic mass701.382202 Da
  • ChemSpider ID78442448

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,4R)-4-{[(2-{(3R)-3-[(Hydroxymethyl)(N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]-4-methylpentyl}-1,3-thiazol-4-yl)carbonyl]amino}-5-(4-hydroxyphenyl)-2-methylpentanoic acid [ACD/IUPAC Name]
(2S,4R)-4-{[(2-{(3R)-3-[(Hydroxymethyl)(N-{[(2R)-1-methyl-2-piperidinyl]carbonyl}-L-isoleucyl)amino]-4-methylpentyl}-1,3-thiazol-4-yl)carbonyl]amino}-5-(4-hydroxyphenyl)-2-methylpentansäure [German] [ACD/IUPAC Name]
Acide (2S,4R)-4-{[(2-{(3R)-3-[(hydroxyméthyl)(N-{[(2R)-1-méthyl-2-pipéridinyl]carbonyl}-L-isoleucyl)amino]-4-méthylpentyl}-1,3-thiazol-4-yl)carbonyl]amino}-5-(4-hydroxyphényl)-2-méthylpentanoïque [French] [ACD/IUPAC Name]
Benzenepentanoic acid, 4-hydroxy-γ-[[[2-[(3R)-3-[(hydroxymethyl)[(2S,3S)-3-methyl-2-[[[(2R)-1-methyl-2-piperidinyl]carbonyl]amino]-1-oxopentyl]amino]-4-methylpentyl]-4-thiazolyl]carbonyl]amino]-al pha-methyl-, (αS,γR)- [ACD/Index Name]
N-hydroxymethyl pretubulysin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 946.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.3±3.0 kJ/mol
Flash Point: 526.3±34.3 °C
Index of Refraction: 1.571
Molar Refractivity: 190.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.87
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.80
Polar Surface Area: 201 Å2
Polarizability: 75.5±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 579.8±3.0 cm3

Click to predict properties on the Chemicalize site


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