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Search term: BEWLPDVTVIFJAJ-ZPGRZCPFSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-{(2S)-4-Amino-1-oxo-1-[(2-pyridinylmethyl)amino]-2-butanyl}-Nalpha-{[1-(2,6-dichlorobenzyl)-3-(1-pyrrolidinylmethyl)-1H-indol-6-yl]carbamoyl}-3,4-difluoro-L-phenylalaninamide | C40H42Cl2F2N8O3

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

  • Molecular FormulaC40H42Cl2F2N8O3
  • Average mass791.716 Da
  • Monoisotopic mass790.272522 Da
  • ChemSpider ID23161300

  • 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-[[(2-pyridinylmethyl)amino]carbonyl]propyl]-α-[[[[1-[(2,6-dichlorophenyl)methyl]-3-(1-pyrrolidinylmethyl)-1H-indol-6-yl]amino]carbonyl]amino]-3,4-difluoro-, ( αS)- [ACD/Index Name]
benzenepropanamide, N-[(1S)-3-amino-1-[[(2-pyridinylmethyl)amino]carbonyl]propyl]-α-[[[[1-[(2,6-dichlorophenyl)methyl]-3-(1-pyrrolidinylmethyl)-1H-indol-6-yl]amino]carbonyl]amino]-3,4-difluoro-, (αS)-
N-{(2S)-4-Amino-1-oxo-1-[(2-pyridinylmethyl)amino]-2-butanyl}-Nα-{[1-(2,6-dichlorbenzyl)-3-(1-pyrrolidinylmethyl)-1H-indol-6-yl]carbamoyl}-3,4-difluor-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-{(2S)-4-Amino-1-oxo-1-[(2-pyridinylmethyl)amino]-2-butanyl}-Nα-{[1-(2,6-dichlorobenzyl)-3-(1-pyrrolidinylmethyl)-1H-indol-6-yl]carbamoyl}-3,4-difluoro-L-phenylalaninamide [ACD/IUPAC Name]
N-{(2S)-4-Amino-1-oxo-1-[(2-pyridinylméthyl)amino]-2-butanyl}-Nα-{[1-(2,6-dichlorobenzyl)-3-(1-pyrrolidinylméthyl)-1H-indol-6-yl]carbamoyl}-3,4-difluoro-L-phénylalaninamide [French] [ACD/IUPAC Name]
N-{(2S)-4-amino-1-oxo-1-[(pyridin-2-ylmethyl)amino]butan-2-yl}-Nα-{[1-(2,6-dichlorobenzyl)-3-(pyrrolidin-1-ylmethyl)-1H-indol-6-yl]carbamoyl}-3,4-difluoro-L-phenylalaninamide
4-Amino-2-[(S)-2-{3-[1-(2,6-dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indol-6-yl]-ureido}-3-(3,4-difluoro-phenyl)-propionylamino]-N-pyridin-2-ylmethyl-butyramide
CHEMBL308052
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL308052/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 985.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.8±3.0 kJ/mol
Flash Point: 549.7±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: 5.34
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.63
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

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