ChemSpider 2D Image | (2E)-4-{[2-({N-[(Adamantan-2-yloxy)carbonyl]-alpha-methyltryptophyl}amino)-1-phenylethyl]amino}-4-oxo-2-butenoic acid | C35H40N4O6

(2E)-4-{[2-({N-[(Adamantan-2-yloxy)carbonyl]-α-methyltryptophyl}amino)-1-phenylethyl]amino}-4-oxo-2-butenoic acid

  • Molecular FormulaC35H40N4O6
  • Average mass612.715 Da
  • Monoisotopic mass612.294800 Da
  • ChemSpider ID20144022

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-{[2-({N-[(Adamantan-2-yloxy)carbonyl]-α-methyltryptophyl}amino)-1-phenylethyl]amino}-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-{[2-({N-[(Adamantan-2-yloxy)carbonyl]-α-methyltryptophyl}amino)-1-phenylethyl]amino}-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-[[2-[[3-(1H-indol-3-yl)-2-methyl-1-oxo-2-[[(tricyclo[3.3.1.13,7]dec-2-yloxy)carbonyl]amino]propyl]amino]-1-phenylethyl]amino]-4-oxo-, (2E)- [ACD/Index Name]
4-((2- ((3-(1H-Indol-3-yl)-2-methyl-1-oxo-2-(((tricyclo(3.3.1.1(3,7))dec-2-yloxy)carbonyl)amino)propyl)amino)-1-phenylethyl)amino)-4-oxo-2-butenoic acid
Acide (2E)-4-{[2-({N-[(adamantan-2-yloxy)carbonyl]-α-méthyltryptophyl}amino)-1-phényléthyl]amino}-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
139067-52-0 [RN]

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

PD 136450 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 950.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.9±3.0 kJ/mol
Flash Point: 528.6±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 168.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 5.93
ACD/KOC (pH 5.5): 33.56
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.02
Polar Surface Area: 150 Å2
Polarizability: 66.8±0.5 10-24cm3
Surface Tension: 67.6±5.0 dyne/cm
Molar Volume: 457.4±5.0 cm3

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