ChemSpider 2D Image | (3R,4R,5R,6S)-4-Acetamido-5-carbamimidamido-6-[4-(1-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-3-(3-pentanyloxy)-1-cyclohexene-1-carboxylic acid | C20H33N7O5

(3R,4R,5R,6S)-4-Acetamido-5-carbamimidamido-6-[4-(1-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-3-(3-pentanyloxy)-1-cyclohexene-1-carboxylic acid

  • Molecular FormulaC20H33N7O5
  • Average mass451.520 Da
  • Monoisotopic mass451.254303 Da
  • ChemSpider ID90634157
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(3R,4R,5R,6S)-4-Acetamido-5-carbamimidamido-6-[4-(1-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-3-(3-pentanyloxy)-1-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(3R,4R,5R,6S)-4-Acetamido-5-carbamimidamido-6-[4-(1-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-3-(3-pentanyloxy)-1-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-[(aminoiminomethyl)amino]-3-(1-ethylpropoxy)-6-[4-(1-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-, (3R,4R,5R,6S)- [ACD/Index Name]
Acide (3R,4R,5R,6S)-4-acétamido-5-carbamimidamido-6-[4-(1-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-3-(3-pentanyloxy)-1-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.648
Molar Refractivity: 113.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -0.50
ACD/LogD (pH 5.5): -3.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 188 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 312.6±7.0 cm3

Click to predict properties on the Chemicalize site






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