ChemSpider 2D Image | 1,3-Thiazol-5-ylmethyl {(3S,6S)-6-[(N-{[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}-L-seryl)amino]-3-octanyl}carbamate | C25H40N6O5S2

1,3-Thiazol-5-ylmethyl {(3S,6S)-6-[(N-{[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}-L-seryl)amino]-3-octanyl}carbamate

  • Molecular FormulaC25H40N6O5S2
  • Average mass568.752 Da
  • Monoisotopic mass568.250183 Da
  • ChemSpider ID34522352
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

{(3S,6S)-6-[(N-{[(2-Isopropyl-1,3-thiazol-4-yl)méthyl](méthyl)carbamoyl}-L-séryl)amino]-3-octanyl}carbamate de 1,3-thiazol-5-ylméthyle [French] [ACD/IUPAC Name]
1,3-Thiazol-5-Ylmethyl [(3s,6s)-6-{[n-(Methyl{[2-(Propan-2-Yl)-1,3-Thiazol-4-Yl]methyl}carbamoyl)-L-Seryl]amino}octan-3-Yl]carbamate
1,3-Thiazol-5-ylmethyl {(3S,6S)-6-[(N-{[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}-L-seryl)amino]-3-octanyl}carbamate [ACD/IUPAC Name]
1,3-Thiazol-5-ylmethyl-{(3S,6S)-6-[(N-{[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)carbamoyl}-L-seryl)amino]-3-octanyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,4S)-1-ethyl-4-[[(2S)-3-hydroxy-2-[[[methyl[[2-(1-methylethyl)-4-thiazolyl]methyl]amino]carbonyl]amino]-1-oxopropyl]amino]hexyl]-, 5-thiazolylmethyl ester [ACD/Index Name]
6AW

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 835.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.2±3.0 kJ/mol
Flash Point: 458.8±34.3 °C
Index of Refraction: 1.567
Molar Refractivity: 150.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.99
ACD/KOC (pH 5.5): 307.21
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 21.01
ACD/KOC (pH 7.4): 307.54
Polar Surface Area: 202 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 459.6±3.0 cm3

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