ChemSpider 2D Image | (2s)-N-{(2r)-1-[(2r,4s)-2-{[6,6'-Difluoro-3'-({(2r,4s)-4-Hydroxy-1-[(2s)-2-{[(2s)-2-(Methylamino)propanoyl]amino}butanoyl]pyrrolidin-2-Yl}methyl)-1h,1'h-2,2'-Biindol-3-Yl]methyl}-4-Hydroxypyrrolidin-1-Yl]-1-Oxobutan-2-Yl}-2-(Methylamino)propanamide | C42H56F2N8O6

(2s)-N-{(2r)-1-[(2r,4s)-2-{[6,6'-Difluoro-3'-({(2r,4s)-4-Hydroxy-1-[(2s)-2-{[(2s)-2-(Methylamino)propanoyl]amino}butanoyl]pyrrolidin-2-Yl}methyl)-1h,1'h-2,2'-Biindol-3-Yl]methyl}-4-Hydroxypyrrolidin-1-Yl]-1-Oxobutan-2-Yl}-2-(Methylamino)propanamide

  • Molecular FormulaC42H56F2N8O6
  • Average mass806.941 Da
  • Monoisotopic mass806.429077 Da
  • ChemSpider ID35035366

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S)-N-{(2R)-1-[(2R,4S)-2-{[6,6'-Difluor-3'-({(2R,4S)-4-hydroxy-1-[(2S)-2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl]-2-pyrrolidinyl}methyl)-1H,1'H-2,2'-biindol-3-yl]methyl}-4-hydroxy-1-pyrrolidin yl]-1-oxo-2-butanyl}-2-(methylamino)propanamid (non-preferred name) [German] [ACD/IUPAC Name]
(2S)-N-{(2R)-1-[(2R,4S)-2-{[6,6'-Difluoro-3'-({(2R,4S)-4-hydroxy-1-[(2S)-2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl]-2-pyrrolidinyl}methyl)-1H,1'H-2,2'-biindol-3-yl]methyl}-4-hydroxy-1-pyrrolidi nyl]-1-oxo-2-butanyl}-2-(methylamino)propanamide (non-preferred name) [ACD/IUPAC Name]
(2S)-N-{(2R)-1-[(2R,4S)-2-{[6,6'-Difluoro-3'-({(2R,4S)-4-hydroxy-1-[(2S)-2-{[(2S)-2-(méthylamino)propanoyl]amino}butanoyl]-2-pyrrolidinyl}méthyl)-1H,1'H-2,2'-biindol-3-yl]méthyl}-4-hydroxy-1-pyrrolidi nyl]-1-oxo-2-butanyl}-2-(méthylamino)propanamide (non-preferred name) [French] [ACD/IUPAC Name]
(2s)-N-{(2r)-1-[(2r,4s)-2-{[6,6'-Difluoro-3'-({(2r,4s)-4-Hydroxy-1-[(2s)-2-{[(2s)-2-(Methylamino)propanoyl]amino}butanoyl]pyrrolidin-2-Yl}methyl)-1h,1'h-2,2'-Biindol-3-Yl]methyl}-4-Hydroxypyrrolidin-1-Yl]-1-Oxobutan-2-Yl}-2-(Methylamino)propanamide
Propanamide, N-[(1R)-1-[[(2R,4S)-2-[[6,6'-difluoro-3'-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]-2-pyrrolidinyl]methyl][2,2'-bi-1H-indol]-3-yl]methyl]-4-hydrox y-1-pyrrolidinyl]carbonyl]propyl]-2-(methylamino)-, (2S)- [ACD/Index Name]

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

436 [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: 1090.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 167.7±3.0 kJ/mol
Flash Point: 613.3±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 216.7±0.3 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 2.98
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.73
Polar Surface Area: 195 Å2
Polarizability: 85.9±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 610.9±3.0 cm3

Click to predict properties on the Chemicalize site


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