ChemSpider 2D Image | 4-(5-{(1S)-2-(Benzyloxy)-1-[(2-methylalanyl)amino]ethyl}-1H-tetrazol-1-yl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methylbutanamide | C27H37N7O4

4-(5-{(1S)-2-(Benzyloxy)-1-[(2-methylalanyl)amino]ethyl}-1H-tetrazol-1-yl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methylbutanamide

  • Molecular FormulaC27H37N7O4
  • Average mass523.627 Da
  • Monoisotopic mass523.290710 Da
  • ChemSpider ID23316689

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Tetrazole-1-butanamide, 5-[(1S)-1-[(2-amino-2-methyl-1-oxopropyl)amino]-2-(phenylmethoxy)ethyl]-N-[2-(3-hydroxyphenyl)ethyl]-N-methyl- [ACD/Index Name]
4-(5-{(1S)-2-(Benzyloxy)-1-[(2-methylalanyl)amino]ethyl}-1H-tetrazol-1-yl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methylbutanamid [German] [ACD/IUPAC Name]
4-(5-{(1S)-2-(Benzyloxy)-1-[(2-methylalanyl)amino]ethyl}-1H-tetrazol-1-yl)-N-[2-(3-hydroxyphenyl)ethyl]-N-methylbutanamide [ACD/IUPAC Name]
4-(5-{(1S)-2-(Benzyloxy)-1-[(2-méthylalanyl)amino]éthyl}-1H-tétrazol-1-yl)-N-[2-(3-hydroxyphényl)éthyl]-N-méthylbutanamide [French] [ACD/IUPAC Name]
(S)-N-(3-hydroxyphenethyl)-4-(5-(1-(2-amino-2-methylpropanamido)-2-(benzyloxy)ethyl)-1H-tetrazol-1-yl)-N-methylbutanamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 817.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.9±3.0 kJ/mol
Flash Point: 448.1±34.3 °C
Index of Refraction: 1.610
Molar Refractivity: 145.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 2.08
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.59
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 3.77
ACD/KOC (pH 7.4): 69.37
Polar Surface Area: 148 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 419.3±7.0 cm3

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