ChemSpider 2D Image | (2S)-N-[(2R)-1-{(4S)-2-[(6,6'-Difluoro-3'-{[(2S,4S)-4-hydroxy-1-(2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl)-2-pyrrolidinyl]methyl}-6H,7'H-2,2'-biindol-3-yl)methyl]-4-hydroxy-1-pyrrolidinyl}-1-o xo-2-butanyl]-2-(methylamino)propanamide (non-preferred name) | C42H56F2N8O6

(2S)-N-[(2R)-1-{(4S)-2-[(6,6'-Difluoro-3'-{[(2S,4S)-4-hydroxy-1-(2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl)-2-pyrrolidinyl]methyl}-6H,7'H-2,2'-biindol-3-yl)methyl]-4-hydroxy-1-pyrrolidinyl}-1-o xo-2-butanyl]-2-(methylamino)propanamide (non-preferred name)

  • Molecular FormulaC42H56F2N8O6
  • Average mass806.941 Da
  • Monoisotopic mass806.429077 Da
  • ChemSpider ID110144574

  • defined stereocentres - 6 of 9 defined stereocentres

More details:

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

(2S)-N-[(2R)-1-{(4S)-2-[(6,6'-Difluor-3'-{[(2S,4S)-4-hydroxy-1-(2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl)-2-pyrrolidinyl]methyl}-6H,7'H-2,2'-biindol-3-yl)methyl]-4-hydroxy-1-pyrrolidinyl}-1-ox o-2-butanyl]-2-(methylamino)propanamid (non-preferred name) [German] [ACD/IUPAC Name]
(2S)-N-[(2R)-1-{(4S)-2-[(6,6'-Difluoro-3'-{[(2S,4S)-4-hydroxy-1-(2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl)-2-pyrrolidinyl]methyl}-6H,7'H-2,2'-biindol-3-yl)methyl]-4-hydroxy-1-pyrrolidinyl}-1-o xo-2-butanyl]-2-(methylamino)propanamide (non-preferred name) [ACD/IUPAC Name]
(2S)-N-[(2R)-1-{(4S)-2-[(6,6'-Difluoro-3'-{[(2S,4S)-4-hydroxy-1-(2-{[(2S)-2-(méthylamino)propanoyl]amino}butanoyl)-2-pyrrolidinyl]méthyl}-6H,7'H-2,2'-biindol-3-yl)méthyl]-4-hydroxy-1-pyrrolidinyl}-1-o xo-2-butanyl]-2-(méthylamino)propanamide (non-preferred name) [French] [ACD/IUPAC Name]
Propanamide, N-[(1R)-1-[[(4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S,4S)-4-hydroxy-1-[2-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]-2-pyrrolidinyl]methyl]-7H-indol-2-yl]-6H-indol-3-yl]methyl]-4-hy droxy-1-pyrrolidinyl]carbonyl]propyl]-2-(methylamino)-, (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: 1060.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 175.7±6.0 kJ/mol
Flash Point: 595.0±34.3 °C
Index of Refraction: 1.662
Molar Refractivity: 210.8±0.5 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -0.85
ACD/LogD (pH 5.5): -5.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 188 Å2
Polarizability: 83.6±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 569.4±7.0 cm3

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