ChemSpider 2D Image | (2S)-2-{[(2S)-2-Amino-4-methylpentanoyl]amino}-4-{[(4S)-4,11-diethyl-9-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-4-yl]oxy}-4-oxobutanoic acid (non-preferred name) | C32H36N4O9

(2S)-2-{[(2S)-2-Amino-4-methylpentanoyl]amino}-4-{[(4S)-4,11-diethyl-9-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-4-yl]oxy}-4-oxobutanoic acid (non-preferred name)

  • Molecular FormulaC32H36N4O9
  • Average mass620.650 Da
  • Monoisotopic mass620.248230 Da
  • ChemSpider ID8394296

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2-{[(2S)-2-Amino-4-methylpentanoyl]amino}-4-{[(4S)-4,11-diethyl-9-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]chinolin-4-yl]oxy}-4-oxobutansäure (non-preferred na me) [German] [ACD/IUPAC Name]
(2S)-2-{[(2S)-2-Amino-4-methylpentanoyl]amino}-4-{[(4S)-4,11-diethyl-9-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-4-yl]oxy}-4-oxobutanoic acid (non-preferred name) [ACD/IUPAC Name]
Acide (2S)-2-{[(2S)-2-amino-4-méthylpentanoyl]amino}-4-{[(4S)-4,11-diéthyl-9-hydroxy-3,14-dioxo-3,4,12,14-tétrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoléin-4-yl]oxy}-4-oxobutanoïque (non-prefe rred name) [French] [ACD/IUPAC Name]
L-Aspartic acid, L-leucyl-, 4-[(4S)-4,11-diethyl-3,4,12,14-tetrahydro-9-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-4-yl] ester [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: 1024.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.9±3.0 kJ/mol
Flash Point: 573.6±34.3 °C
Index of Refraction: 1.669
Molar Refractivity: 159.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 3.34
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.04
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.39
Polar Surface Area: 198 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 77.3±5.0 dyne/cm
Molar Volume: 428.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement