ChemSpider 2D Image | 3-[Acetyl(methyl)amino]-N-[(3R)-4-{[(2S)-1-(cyclohexylamino)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-5-(2-oxo-1-pyrrolidinyl)benzamide | C33H45N5O5

3-[Acetyl(methyl)amino]-N-[(3R)-4-{[(2S)-1-(cyclohexylamino)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-5-(2-oxo-1-pyrrolidinyl)benzamide

  • Molecular FormulaC33H45N5O5
  • Average mass591.741 Da
  • Monoisotopic mass591.342041 Da
  • ChemSpider ID8161477

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

3-[Acetyl(methyl)amino]-N-[(3R)-4-{[(2S)-1-(cyclohexylamino)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-5-(2-oxo-1-pyrrolidinyl)benzamid [German] [ACD/IUPAC Name]
3-[Acetyl(methyl)amino]-N-[(3R)-4-{[(2S)-1-(cyclohexylamino)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-5-(2-oxo-1-pyrrolidinyl)benzamide [ACD/IUPAC Name]
3-[Acétyl(méthyl)amino]-N-[(3R)-4-{[(2S)-1-(cyclohexylamino)-1-oxo-2-propanyl]amino}-3-hydroxy-1-phényl-2-butanyl]-5-(2-oxo-1-pyrrolidinyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-(acetylmethylamino)-N-[(2R)-3-[[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-5-(2-oxo-1-pyrrolidinyl)- [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: 918.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.8±3.0 kJ/mol
Flash Point: 509.0±34.3 °C
Index of Refraction: 1.614
Molar Refractivity: 165.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 3.47
ACD/KOC (pH 5.5): 51.26
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.22
ACD/KOC (pH 7.4): 283.85
Polar Surface Area: 131 Å2
Polarizability: 65.5±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 474.4±5.0 cm3

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