ChemSpider 2D Image | (2S)-2-{(3S)-3-{3-[(Diaminomethylene)amino]propyl}-4-[(2R)-3-(4-fluorophenyl)-2-(1-piperazinyl)propanoyl]-2-oxo-1-piperazinyl}-N-methyl-3-(2-naphthyl)propanamide | C35H45FN8O3

(2S)-2-{(3S)-3-{3-[(Diaminomethylene)amino]propyl}-4-[(2R)-3-(4-fluorophenyl)-2-(1-piperazinyl)propanoyl]-2-oxo-1-piperazinyl}-N-methyl-3-(2-naphthyl)propanamide

  • Molecular FormulaC35H45FN8O3
  • Average mass644.782 Da
  • Monoisotopic mass644.359863 Da
  • ChemSpider ID23275312

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2-{(3S)-3-(3-Carbamimidamidopropyl)-4-[(2R)-3-(4-fluorophényl)-2-(1-pipérazinyl)propanoyl]-2-oxo-1-pipérazinyl}-N-méthyl-3-(2-naphtyl)propanamide [French] [ACD/IUPAC Name]
(2S)-2-{(3S)-3-(3-Carbamimidamidopropyl)-4-[(2R)-3-(4-fluorphenyl)-2-(1-piperazinyl)propanoyl]-2-oxo-1-piperazinyl}-N-methyl-3-(2-naphthyl)propanamid [German] [ACD/IUPAC Name]
(2S)-2-{(3S)-3-{3-[(Diaminomethylene)amino]propyl}-4-[(2R)-3-(4-fluorophenyl)-2-(1-piperazinyl)propanoyl]-2-oxo-1-piperazinyl}-N-methyl-3-(2-naphthyl)propanamide [ACD/IUPAC Name]
(2S)-2-{(3S)-3-{3-[(diaminomethylidene)amino]propyl}-4-[(2R)-3-(4-fluorophenyl)-2-(piperazin-1-yl)propanoyl]-2-oxopiperazin-1-yl}-N-methyl-3-(naphthalen-2-yl)propanamide
1-piperazineacetamide, 3-[3-[(diaminomethylene)amino]propyl]-4-[(2R)-3-(4-fluorophenyl)-1-oxo-2-(1-piperazinyl)propyl]-N-methyl-α-(2-naphthalenylmethyl)-2-oxo-, (αS,3S)- [ACD/Index Name]
(S)-2-((S)-4-((R)-3-(4-fluorophenyl)-2-(piperazin-1-yl)propanoyl)-3-(3-guanidinopropyl)-2-oxopiperazin-1-yl)-N-methyl-3-(naphthalen-2-yl)propanamide
CHEMBL214410

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 178.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 3.30
ACD/LogD (pH 5.5): -1.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 70.6±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 486.1±7.0 cm3

Click to predict properties on the Chemicalize site


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