ChemSpider 2D Image | (4S)-5-[4-(Ethoxycarbonyl)-1-piperazinyl]-4-{[(5-{2-[(2S)-2-(4-methyl-1H-imidazol-2-yl)-1-pyrrolidinyl]-2-oxoethoxy}-1-phenyl-1H-pyrazol-3-yl)carbonyl]amino}-5-oxopentanoic acid | C32H40N8O8

(4S)-5-[4-(Ethoxycarbonyl)-1-piperazinyl]-4-{[(5-{2-[(2S)-2-(4-methyl-1H-imidazol-2-yl)-1-pyrrolidinyl]-2-oxoethoxy}-1-phenyl-1H-pyrazol-3-yl)carbonyl]amino}-5-oxopentanoic acid

  • Molecular FormulaC32H40N8O8
  • Average mass664.709 Da
  • Monoisotopic mass664.296936 Da
  • ChemSpider ID28643081

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S)-5-[4-(Ethoxycarbonyl)-1-piperazinyl]-4-{[(5-{2-[(2S)-2-(4-methyl-1H-imidazol-2-yl)-1-pyrrolidinyl]-2-oxoethoxy}-1-phenyl-1H-pyrazol-3-yl)carbonyl]amino}-5-oxopentanoic acid [ACD/IUPAC Name]
(4S)-5-[4-(Ethoxycarbonyl)-1-piperazinyl]-4-{[(5-{2-[(2S)-2-(4-methyl-1H-imidazol-2-yl)-1-pyrrolidinyl]-2-oxoethoxy}-1-phenyl-1H-pyrazol-3-yl)carbonyl]amino}-5-oxopentansäure [German] [ACD/IUPAC Name]
1-Piperazinepentanoic acid, 4-(ethoxycarbonyl)-γ-[[[5-[2-[(2S)-2-(4-methyl-1H-imidazol-2-yl)-1-pyrrolidinyl]-2-oxoethoxy]-1-phenyl-1H-pyrazol-3-yl]carbonyl]amino]-δ-oxo-, (γS)- [ACD/Index Name]
Acide (4S)-5-[4-(éthoxycarbonyl)-1-pipérazinyl]-4-{[(5-{2-[(2S)-2-(4-méthyl-1H-imidazol-2-yl)-1-pyrrolidinyl]-2-oxoéthoxy}-1-phényl-1H-pyrazol-3-yl)carbonyl]amino}-5-oxopentanoïque [French] [ACD/IUPAC 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: 1011.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.7±3.0 kJ/mol
Flash Point: 565.5±34.3 °C
Index of Refraction: 1.674
Molar Refractivity: 172.8±0.5 cm3
#H bond acceptors: 16
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 0.42
ACD/LogD (pH 5.5): -1.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 192 Å2
Polarizability: 68.5±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 460.7±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement