ChemSpider 2D Image | N-[(2S)-4-Amino-1-(benzylamino)-1-oxo-2-butanyl]-Nalpha-{[1-(2,6-dichlorobenzyl)-3-(1-pyrrolidinylmethyl)-1H-indazol-6-yl]carbamoyl}-3,4-difluoro-L-phenylalaninamide | C40H42Cl2F2N8O3

N-[(2S)-4-Amino-1-(benzylamino)-1-oxo-2-butanyl]-Nα-{[1-(2,6-dichlorobenzyl)-3-(1-pyrrolidinylmethyl)-1H-indazol-6-yl]carbamoyl}-3,4-difluoro-L-phenylalaninamide

  • Molecular FormulaC40H42Cl2F2N8O3
  • Average mass791.716 Da
  • Monoisotopic mass790.272522 Da
  • ChemSpider ID8007942

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Benzenepropanamide, N-[(1S)-3-amino-1-[[(phenylmethyl)amino]carbonyl]propyl]-α-[[[[1-[(2,6-dichlorophenyl)methyl]-3-(1-pyrrolidinylmethyl)-1H-indazol-6-yl]amino]carbonyl]amino]-3,4-difluoro-, (alp haS)- [ACD/Index Name]
N-[(2S)-4-Amino-1-(benzylamino)-1-oxo-2-butanyl]-Nα-{[1-(2,6-dichlorbenzyl)-3-(1-pyrrolidinylmethyl)-1H-indazol-6-yl]carbamoyl}-3,4-difluor-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-[(2S)-4-Amino-1-(benzylamino)-1-oxo-2-butanyl]-Nα-{[1-(2,6-dichlorobenzyl)-3-(1-pyrrolidinylmethyl)-1H-indazol-6-yl]carbamoyl}-3,4-difluoro-L-phenylalaninamide [ACD/IUPAC Name]
N-[(2S)-4-Amino-1-(benzylamino)-1-oxo-2-butanyl]-Nα-{[1-(2,6-dichlorobenzyl)-3-(1-pyrrolidinylméthyl)-1H-indazol-6-yl]carbamoyl}-3,4-difluoro-L-phénylalaninamide [French] [ACD/IUPAC Name]
(?S)?-N-?[(1S)?-?3-?amino-?1-?[[(phenylmethyl)?amino]?carbonyl]?propyl]?-??-?[[[[1-?[(2,?6-?dichlorophenyl)?methyl]?-?3-?(1-?pyrrolidinylmethyl)?-?1H-?indazol-?6-?yl]?amino]?carbonyl]?amino]?-?3,?4-?difluoro-Benzenepropanamide?
315203-31-7 [RN]
4-Amino-N-benzyl-2-[2-{3-[1-(2,6-dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indazol-6-yl]-ureido}-3-(3,4-difluoro-phenyl)-propionylamino]-butyramide
benzenepropanamide, N-[(1S)-3-amino-1-[[(phenylmethyl)amino]carbonyl]propyl]-α-[[[[1-[(2,6-dichlorophenyl)methyl]-3-(1-pyrrolidinylmethyl)-1H-indazol-6-yl]amino]carbonyl]amino]-3,4-difluoro-, (αS)-
CHEMBL7642
N-[(2S)-4-amino-1-(benzylamino)-1-oxobutan-2-yl]-Nα-{[1-(2,6-dichlorobenzyl)-3-(pyrrolidin-1-ylmethyl)-1H-indazol-6-yl]carbamoyl}-3,4-difluoro-L-phenylalaninamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 975.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.2±3.0 kJ/mol
Flash Point: 543.4±34.3 °C
Index of Refraction: 1.664
Molar Refractivity: 208.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.49
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 13.84
ACD/KOC (pH 7.4): 39.81
Polar Surface Area: 146 Å2
Polarizability: 82.5±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 561.6±7.0 cm3

Click to predict properties on the Chemicalize site


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