ChemSpider 2D Image | 2-Methyl-2-propanyl N-({(2S)-1-[(3a'R,6a'S)-1'-(cyclopropylcarbonyl)-2'-oxohexahydro-4'H-spiro[cyclopentane-1,3'-pyrrolo[3,2-b]pyrrol]-4'-yl]-3-methyl-1-oxo-2-butanyl}carbamoyl)-L-valinate | C29H46N4O6

2-Methyl-2-propanyl N-({(2S)-1-[(3a'R,6a'S)-1'-(cyclopropylcarbonyl)-2'-oxohexahydro-4'H-spiro[cyclopentane-1,3'-pyrrolo[3,2-b]pyrrol]-4'-yl]-3-methyl-1-oxo-2-butanyl}carbamoyl)-L-valinate

  • Molecular FormulaC29H46N4O6
  • Average mass546.699 Da
  • Monoisotopic mass546.341736 Da
  • ChemSpider ID9607634

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-Methyl-2-propanyl N-({(2S)-1-[(3a'R,6a'S)-1'-(cyclopropylcarbonyl)-2'-oxohexahydro-4'H-spiro[cyclopentane-1,3'-pyrrolo[3,2-b]pyrrol]-4'-yl]-3-methyl-1-oxo-2-butanyl}carbamoyl)-L-valinate [ACD/IUPAC Name]
L-Valine, N-[[[(1S)-1-[[(3a'R,6a'S)-1'-(cyclopropylcarbonyl)hexahydro-2'-oxospiro[cyclopentane-1,3'(4'H)-pyrrolo[3,2-b]pyrrol]-4'-yl]carbonyl]-2-methylpropyl]amino]carbonyl]-, 1,1-dimethylethyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 735.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 398.7±32.9 °C
Index of Refraction: 1.559
Molar Refractivity: 145.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 402.22
ACD/KOC (pH 5.5): 2546.13
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 402.08
ACD/KOC (pH 7.4): 2545.25
Polar Surface Area: 125 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 450.6±5.0 cm3

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