ChemSpider 2D Image | (2S,2'S)-N,N'-[(6,6'-Difluoro-1H,6'H-2,2'-biindole-3,3'-diyl)bis{methylene[(2R,4S)-4-hydroxy-2,1-pyrrolidinediyl][(2S)-1-oxo-1,2-butanediyl]}]bis[2-(methylamino)propanamide] (non-preferred name) | C42H56F2N8O6

(2S,2'S)-N,N'-[(6,6'-Difluoro-1H,6'H-2,2'-biindole-3,3'-diyl)bis{methylene[(2R,4S)-4-hydroxy-2,1-pyrrolidinediyl][(2S)-1-oxo-1,2-butanediyl]}]bis[2-(methylamino)propanamide] (non-preferred name)

  • Molecular FormulaC42H56F2N8O6
  • Average mass806.941 Da
  • Monoisotopic mass806.429077 Da
  • ChemSpider ID109484089

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(2S,2'S)-N,N'-[(6,6'-Difluor-1H,6'H-2,2'-biindol-3,3'-diyl)bis{methylen[(2R,4S)-4-hydroxy-2,1-pyrrolidindiyl][(2S)-1-oxo-1,2-butandiyl]}]bis[2-(methylamino)propanamid] (non-preferred name) [German] [ACD/IUPAC Name]
(2S,2'S)-N,N'-[(6,6'-Difluoro-1H,6'H-2,2'-biindole-3,3'-diyl)bis{methylene[(2R,4S)-4-hydroxy-2,1-pyrrolidinediyl][(2S)-1-oxo-1,2-butanediyl]}]bis[2-(methylamino)propanamide] (non-preferred name) [ACD/IUPAC Name]
(2S,2'S)-N,N'-[(6,6'-Difluoro-1H,6'H-2,2'-biindole-3,3'-diyl)bis{méthylène[(2R,4S)-4-hydroxy-2,1-pyrrolidinediyl][(2S)-1-oxo-1,2-butanediyl]}]bis[2-(méthylamino)propanamide] (non-preferred name) [French] [ACD/IUPAC Name]
Propanamide, N-[(1S)-1-[[(2R,4S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]-2-pyrrolidinyl]methyl]-1H-indol-2-yl]-6H-indol-3-yl]meth yl]-4-hydroxy-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: 1066.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 163.7±3.0 kJ/mol
Flash Point: 598.8±34.3 °C
Index of Refraction: 1.662
Molar Refractivity: 210.8±0.5 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -4.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 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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