ChemSpider 2D Image | (2R,3R,4R)-6-Cyclohexyl-3,4-dihydroxy-5-{[3-(1H-imidazol-4-yl)-2-{[(1-naphthyloxy)acetyl]amino}propanoyl]amino}-2-isopropyl-N-{(2S,3R)-3-methyl-1-oxo-1-[(2-pyridinylmethyl)amino]-2-pentanyl}hexanamide | C45H61N7O7

(2R,3R,4R)-6-Cyclohexyl-3,4-dihydroxy-5-{[3-(1H-imidazol-4-yl)-2-{[(1-naphthyloxy)acetyl]amino}propanoyl]amino}-2-isopropyl-N-{(2S,3R)-3-methyl-1-oxo-1-[(2-pyridinylmethyl)amino]-2-pentanyl}hexanamide

  • Molecular FormulaC45H61N7O7
  • Average mass812.008 Da
  • Monoisotopic mass811.463257 Da
  • ChemSpider ID23240852

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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

(2R,3R,4R)-6-Cyclohexyl-3,4-dihydroxy-5-{[3-(1H-imidazol-4-yl)-2-{[(1-naphthyloxy)acetyl]amino}propanoyl]amino}-2-isopropyl-N-{(2S,3R)-3-methyl-1-oxo-1-[(2-pyridinylmethyl)amino]-2-pentanyl}hexanamid (non-preferred name) [German] [ACD/IUPAC Name]
(2R,3R,4R)-6-Cyclohexyl-3,4-dihydroxy-5-{[3-(1H-imidazol-4-yl)-2-{[(1-naphthyloxy)acetyl]amino}propanoyl]amino}-2-isopropyl-N-{(2S,3R)-3-methyl-1-oxo-1-[(2-pyridinylmethyl)amino]-2-pentanyl}hexanamide [ACD/IUPAC Name]
(2R,3R,4R)-6-Cyclohexyl-3,4-dihydroxy-5-{[3-(1H-imidazol-4-yl)-2-{[2-(1-naphtyloxy)acétyl]amino}propanoyl]amino}-2-isopropyl-N-{(2S,3R)-3-méthyl-1-oxo-1-[(2-pyridinylméthyl)amino]-2-pentanyl}hexanamid e [French] [ACD/IUPAC Name]
(2R,3R,4R)-6-cyclohexyl-3,4-dihydroxy-5-[3-(1H-imidazol-4-yl)-2-[2-(naphthalen-1-yloxy)acetamido]propanamido]-N-[(1S)-2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]butyl]-2-(propan-2-yl)hexanamide
N-(4-{1-[(1H-Benzoimidazol-2-ylmethyl)-carbamoyl]-2-methyl-butylcarbamoyl}-1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-2-[2-(2-methoxy-ethoxy)-ethoxy]-benzamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1158.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 179.2±3.0 kJ/mol
Flash Point: 654.4±34.3 °C
Index of Refraction: 1.592
Molar Refractivity: 225.9±0.3 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 4
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 50.03
ACD/KOC (pH 5.5): 256.58
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 703.88
ACD/KOC (pH 7.4): 3610.24
Polar Surface Area: 208 Å2
Polarizability: 89.6±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 668.1±3.0 cm3

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