ChemSpider 2D Image | (2S)-N-[(2R,5S,6S)-5-(D-Alanylamino)-1-(2-aminophenyl)-2-formyl-6-methyl-1,4-dioxo-3-phenyl-7-octen-2-yl]-N-methyl-2-pyrrolidinecarboxamide | C31H39N5O5

(2S)-N-[(2R,5S,6S)-5-(D-Alanylamino)-1-(2-aminophenyl)-2-formyl-6-methyl-1,4-dioxo-3-phenyl-7-octen-2-yl]-N-methyl-2-pyrrolidinecarboxamide

  • Molecular FormulaC31H39N5O5
  • Average mass561.672 Da
  • Monoisotopic mass561.295105 Da
  • ChemSpider ID169041

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2S)-N-[(2R,5S,6S)-5-(D-Alanylamino)-1-(2-aminophenyl)-2-formyl-6-methyl-1,4-dioxo-3-phenyl-7-octen-2-yl]-N-methyl-2-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
(2S)-N-[(2R,5S,6S)-5-(D-Alanylamino)-1-(2-aminophenyl)-2-formyl-6-methyl-1,4-dioxo-3-phenyl-7-octen-2-yl]-N-methyl-2-pyrrolidinecarboxamide [ACD/IUPAC Name]
(2S)-N-[(2R,5S,6S)-5-(D-Alanylamino)-1-(2-aminophényl)-2-formyl-6-méthyl-1,4-dioxo-3-phényl-7-octén-2-yl]-N-méthyl-2-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
2-Pyrrolidinecarboxamide, N-[(1R,4S,5S)-1-(2-aminobenzoyl)-4-[[(2R)-2-amino-1-oxopropyl]amino]-1-formyl-5-methyl-3-oxo-2-phenyl-6-hepten-1-yl]-N-methyl-, (2S)- [ACD/Index Name]
(2R)-2-AMINO-N-[(3S,4S,7R)-7-(2-AMINOBENZOYL)-3-METHYL-7-[N-METHYL-1-(2S)-PYRROLIDIN-2-YLFORMAMIDO]-5,8-DIOXO-6-PHENYLOCT-1-EN-4-YL]PROPANAMIDE
110297-47-7 [RN]
Avellanin A
CID 194854

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

Density: 1.2±0.1 g/cm3
Boiling Point: 821.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.4±3.0 kJ/mol
Flash Point: 450.5±34.3 °C
Index of Refraction: 1.590
Molar Refractivity: 155.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 4
ACD/LogP: 6.42
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 3.29
ACD/KOC (pH 7.4): 26.13
Polar Surface Area: 165 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 461.3±3.0 cm3

Click to predict properties on the Chemicalize site


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