ChemSpider 2D Image | 2-[(1R)-1-{[N-(1-Azepanylcarbonyl)-L-leucyl]amino}-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid | C29H39N5O4S

2-[(1R)-1-{[N-(1-Azepanylcarbonyl)-L-leucyl]amino}-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid

  • Molecular FormulaC29H39N5O4S
  • Average mass553.716 Da
  • Monoisotopic mass553.272278 Da
  • ChemSpider ID9015773

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-[(1R)-1-{[N-(1-Azepanylcarbonyl)-L-leucyl]amino}-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazol-4-carbonsäure [German] [ACD/IUPAC Name]
2-[(1R)-1-{[N-(1-Azepanylcarbonyl)-L-leucyl]amino}-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid [ACD/IUPAC Name]
2-[(1R)-1-{[N-(azepan-1-ylcarbonyl)-L-leucyl]amino}-2-(1H-indol-3-yl)ethyl]-5-ethyl-1,3-thiazole-4-carboxylic acid
4-Thiazolecarboxylic acid, 5-ethyl-2-[(1R)-1-[[(2S)-2-[[(hexahydro-1H-azepin-1-yl)carbonyl]amino]-4-methyl-1-oxopentyl]amino]-2-(1H-indol-3-yl)ethyl]- [ACD/Index Name]
Acide 2-[(1R)-1-{[N-(1-azépanylcarbonyl)-L-leucyl]amino}-2-(1H-indol-3-yl)éthyl]-5-éthyl-1,3-thiazole-4-carboxylique [French] [ACD/IUPAC Name]
2-[(R)-1-{(S)-2-[(Azepane-1-carbonyl)-amino]-4-methyl-pentanoylamino}-2-(1H-indol-3-yl)-ethyl]-5-ethyl-thiazole-4-carboxylic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 855.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.2±3.0 kJ/mol
Flash Point: 471.0±34.3 °C
Index of Refraction: 1.618
Molar Refractivity: 154.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 21.99
ACD/KOC (pH 5.5): 69.01
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 3.60
ACD/KOC (pH 7.4): 11.30
Polar Surface Area: 156 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 440.2±3.0 cm3

Click to predict properties on the Chemicalize site


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