ChemSpider 2D Image | 2-{3-[(2S,5R)-5-Benzyl-1-[N,N-dimethyl-3-(2-naphthyl)-D-alanyl]-4-(2-naphthylacetyl)-2-piperazinyl]propyl}guanidine | C42H48N6O2

2-{3-[(2S,5R)-5-Benzyl-1-[N,N-dimethyl-3-(2-naphthyl)-D-alanyl]-4-(2-naphthylacetyl)-2-piperazinyl]propyl}guanidine

  • Molecular FormulaC42H48N6O2
  • Average mass668.870 Da
  • Monoisotopic mass668.383850 Da
  • ChemSpider ID10174446

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-(3-{(2S,5R)-5-Benzyl-1-[N,N-diméthyl-3-(2-naphtyl)-D-alanyl]-4-[2-(2-naphtyl)acétyl]-2-pipérazinyl}propyl)guanidine [French] [ACD/IUPAC Name]
2-{3-[(2S,5R)-5-Benzyl-1-[N,N-dimethyl-3-(2-naphthyl)-D-alanyl]-4-(2-naphthylacetyl)-2-piperazinyl]propyl}guanidin [German] [ACD/IUPAC Name]
2-{3-[(2S,5R)-5-Benzyl-1-[N,N-dimethyl-3-(2-naphthyl)-D-alanyl]-4-(2-naphthylacetyl)-2-piperazinyl]propyl}guanidine [ACD/IUPAC Name]
Guanidine, N''-[3-[(2S,5R)-1-[(2R)-2-(dimethylamino)-3-(2-naphthalenyl)-1-oxopropyl]-4-[2-(2-naphthalenyl)acetyl]-5-(phenylmethyl)-2-piperazinyl]propyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 900.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.9±3.0 kJ/mol
Flash Point: 498.2±37.1 °C
Index of Refraction: 1.637
Molar Refractivity: 200.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 3.74
ACD/KOC (pH 5.5): 7.06
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 85.63
ACD/KOC (pH 7.4): 161.45
Polar Surface Area: 108 Å2
Polarizability: 79.6±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 559.5±7.0 cm3

Click to predict properties on the Chemicalize site


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