ChemSpider 2D Image | (3S)-4-[[(1S)-2-[[6-[[(1R)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino]-6-oxo-hexyl]amino]-1-[[4-(difluoro-phosphono-methyl)phenyl]methyl]-2-oxo-ethyl]amino]-3-[[2-[4-(difluoro-phosphono-methyl)phenyl]acetyl]amino]-4-oxo-butanoic acid | C32H41F4N5O13P2S

(3S)-4-[[(1S)-2-[[6-[[(1R)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino]-6-oxo-hexyl]amino]-1-[[4-(difluoro-phosphono-methyl)phenyl]methyl]-2-oxo-ethyl]amino]-3-[[2-[4-(difluoro-phosphono-methyl)phenyl]acetyl]amino]-4-oxo-butanoic acid

  • Molecular FormulaC32H41F4N5O13P2S
  • Average mass873.700 Da
  • Monoisotopic mass873.183289 Da
  • ChemSpider ID8526139
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

N-({4-[Difluor(phosphono)methyl]phenyl}acetyl)-L-α-asparagyl-N-(6-{[(2R)-1-amino-1-oxo-3-sulfanyl-2-propanyl]amino}-6-oxohexyl)-4-[difluor(phosphono)methyl]-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-(2-{4-[Difluoro(phosphono)méthyl]phényl}acétyl)-L-α-aspartyl-N-(6-{[(2R)-1-amino-1-oxo-3-sulfanyl-2-propanyl]amino}-6-oxohexyl)-4-[difluoro(phosphono)méthyl]-L-phénylalaninamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.579
Molar Refractivity: 191.3±0.3 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 0.28
ACD/LogD (pH 5.5): -7.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 370 Å2
Polarizability: 75.9±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 575.8±3.0 cm3

Click to predict properties on the Chemicalize site






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