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

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

  • Molecular FormulaC35H40N4O6
  • Average mass612.715 Da
  • Monoisotopic mass612.294800 Da
  • ChemSpider ID4943825

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 7 defined stereocentres

More details:

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

(2E)-4-{[(1R)-2-({N-[(Adamantan-2-yloxy)carbonyl]-α-methyl-D-tryptophyl}amino)-1-phenylethyl]amino}-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-{[(1R)-2-({N-[(Adamantan-2-yloxy)carbonyl]-α-methyl-D-tryptophyl}amino)-1-phenylethyl]amino}-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-[[(1R)-2-[[(2R)-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]
Acide (2E)-4-{[(1R)-2-({N-[(adamantan-2-yloxy)carbonyl]-α-méthyl-D-tryptophyl}amino)-1-phényléthyl]amino}-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-3-{[(1R)-2-[(2R)-2-{[(ADAMANTAN-2-YLOXY)CARBONYL]AMINO}-2-(1H-INDOL-3-YLMETHYL)PROPANAMIDO]-1-PHENYLETHYL]CARBAMOYL}PROP-2-ENOIC ACID
(E)-4-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid
139067-52-0 [RN]
2-Butenoic acid, 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-, (R-(R*,R*))-
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
CAM 1189|PD 136450|PD-136,450|PD-136450
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Cam 1189 [DBID]
PD 136450 [DBID]
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

Click to predict properties on the Chemicalize site


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