ChemSpider 2D Image | (2R)-({N-[(3S)-3-({[(3S,6S)-6-Cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),16,18-trien-3-yl]carbonyl}amino)-2-oxohexanoyl]glycyl}amino)(phenyl)acetic acid | C41H55N5O8

(2R)-({N-[(3S)-3-({[(3S,6S)-6-Cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),16,18-trien-3-yl]carbonyl}amino)-2-oxohexanoyl]glycyl}amino)(phenyl)acetic acid

  • Molecular FormulaC41H55N5O8
  • Average mass745.904 Da
  • Monoisotopic mass745.405090 Da
  • ChemSpider ID10015448

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R)-({N-[(3S)-3-({[(3S,6S)-6-Cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),16,18-trien-3-yl]carbonyl}amino)-2-oxohexanoyl]glycyl}amino)(phenyl)acetic acid [ACD/IUPAC Name]
(2R)-({N-[(3S)-3-({[(3S,6S)-6-Cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),16,18-trien-3-yl]carbonyl}amino)-2-oxohexanoyl]glycyl}amino)(phenyl)essigsäure [German] [ACD/IUPAC Name]
Acide (2R)-({N-[(3S)-3-({[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),16,18-trién-3-yl]carbonyl}amino)-2-oxohexanoyl]glycyl}amino)(phényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[2-[[(3S)-3-[[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]eicosa-1(20),16,18-trien-3-yl]carbonyl]amino]-1,2-dioxohexyl]amino]acetyl]amino]-, (αR)- [ACD/Index Name]
FNH

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.546
Molar Refractivity: 200.4±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 5.01
ACD/KOC (pH 5.5): 22.52
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.34
Polar Surface Area: 200 Å2
Polarizability: 79.4±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 632.9±3.0 cm3

Click to predict properties on the Chemicalize site


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