ChemSpider 2D Image | Diethyl (2S)-2-[2-(2-{2-[(2,2-dimethylpropanoyl)amino]-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl}ethyl)-4-oxo-4,6-dihydro-5H-thieno[2,3-c]pyrrol-5-yl]pentanedioate | C29H39N5O7S

Diethyl (2S)-2-[2-(2-{2-[(2,2-dimethylpropanoyl)amino]-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl}ethyl)-4-oxo-4,6-dihydro-5H-thieno[2,3-c]pyrrol-5-yl]pentanedioate

  • Molecular FormulaC29H39N5O7S
  • Average mass601.714 Da
  • Monoisotopic mass601.257019 Da
  • ChemSpider ID8969019

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(2S)-2-[2-(2-{2-[(2,2-Diméthylpropanoyl)amino]-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl}éthyl)-4-oxo-4,6-dihydro-5H-thiéno[2,3-c]pyrrol-5-yl]pentanedioate de diéthyle [French] [ACD/IUPAC Name]
Diethyl (2S)-2-[2-(2-{2-[(2,2-dimethylpropanoyl)amino]-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl}ethyl)-4-oxo-4,6-dihydro-5H-thieno[2,3-c]pyrrol-5-yl]pentanedioate [ACD/IUPAC Name]
Diethyl-(2S)-2-[2-(2-{2-[(2,2-dimethylpropanoyl)amino]-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl}ethyl)-4-oxo-4,6-dihydro-5H-thieno[2,3-c]pyrrol-5-yl]pentandioat [German] [ACD/IUPAC Name]
Pentanedioic acid, 2-[2-[2-[2-[(2,2-dimethyl-1-oxopropyl)amino]-1,4,5,6,7,8-hexahydro-4-oxopyrido[2,3-d]pyrimidin-6-yl]ethyl]-4,6-dihydro-4-oxo-5H-thieno[2,3-c]pyrrol-5-yl]-, diethyl ester, (2S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.651
Molar Refractivity: 156.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 77.50
ACD/KOC (pH 5.5): 773.04
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.71
ACD/KOC (pH 7.4): 805.14
Polar Surface Area: 184 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 429.0±7.0 cm3

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