ChemSpider 2D Image | (2S)-N-[(2S)-1-{(2S,4S)-2-[(6,6'-Difluoro-3'-{[(2R,4S)-4-hydroxy-1-(2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl)-2-pyrrolidinyl]methyl}-1H,1'H-2,2'-biindol-3-yl)methyl]-4-hydroxy-1-pyrrolidinyl}- 1-oxo-2-butanyl]-2-(methylamino)propanamide (non-preferred name) | C42H56F2N8O6

(2S)-N-[(2S)-1-{(2S,4S)-2-[(6,6'-Difluoro-3'-{[(2R,4S)-4-hydroxy-1-(2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl)-2-pyrrolidinyl]methyl}-1H,1'H-2,2'-biindol-3-yl)methyl]-4-hydroxy-1-pyrrolidinyl}- 1-oxo-2-butanyl]-2-(methylamino)propanamide (non-preferred name)

  • Molecular FormulaC42H56F2N8O6
  • Average mass806.941 Da
  • Monoisotopic mass806.429077 Da
  • ChemSpider ID107443460

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(2S)-N-[(2S)-1-{(2S,4S)-2-[(6,6'-Difluor-3'-{[(2R,4S)-4-hydroxy-1-(2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl)-2-pyrrolidinyl]methyl}-1H,1'H-2,2'-biindol-3-yl)methyl]-4-hydroxy-1-pyrrolidinyl}-1 -oxo-2-butanyl]-2-(methylamino)propanamid (non-preferred name) [German] [ACD/IUPAC Name]
(2S)-N-[(2S)-1-{(2S,4S)-2-[(6,6'-Difluoro-3'-{[(2R,4S)-4-hydroxy-1-(2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl)-2-pyrrolidinyl]methyl}-1H,1'H-2,2'-biindol-3-yl)methyl]-4-hydroxy-1-pyrrolidinyl}- 1-oxo-2-butanyl]-2-(methylamino)propanamide (non-preferred name) [ACD/IUPAC Name]
(2S)-N-[(2S)-1-{(2S,4S)-2-[(6,6'-Difluoro-3'-{[(2R,4S)-4-hydroxy-1-(2-{[(2S)-2-(méthylamino)propanoyl]amino}butanoyl)-2-pyrrolidinyl]méthyl}-1H,1'H-2,2'-biindol-3-yl)méthyl]-4-hydroxy-1-pyrrolidinyl}- 1-oxo-2-butanyl]-2-(méthylamino)propanamide (non-preferred name) [French] [ACD/IUPAC Name]
Propanamide, N-[(1S)-1-[[(2S,4S)-2-[[6,6'-difluoro-3'-[[(2R,4S)-4-hydroxy-1-[2-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]-2-pyrrolidinyl]methyl][2,2'-bi-1H-indol]-3-yl]methyl]-4-hydroxy-1-p yrrolidinyl]carbonyl]propyl]-2-(methylamino)-, (2S)- [ACD/Index Name]
1260251-31-7 [RN]

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

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