ChemSpider 2D Image | (2S)-N-[(2R,5S)-5-(D-Alanylamino)-1-(2-aminophenyl)-2-formyl-6-methyl-1,4-dioxo-3-phenyl-6-hepten-2-yl]-N-methyl-2-pyrrolidinecarboxamide | C30H37N5O5

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

  • Molecular FormulaC30H37N5O5
  • Average mass547.645 Da
  • Monoisotopic mass547.279480 Da
  • ChemSpider ID169040
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(2S)-N-[(2R,5S)-5-(D-Alanylamino)-1-(2-aminophenyl)-2-formyl-6-methyl-1,4-dioxo-3-phenyl-6-hepten-2-yl]-N-methyl-2-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
(2S)-N-[(2R,5S)-5-(D-Alanylamino)-1-(2-aminophenyl)-2-formyl-6-methyl-1,4-dioxo-3-phenyl-6-hepten-2-yl]-N-methyl-2-pyrrolidinecarboxamide [ACD/IUPAC Name]
(2S)-N-[(2R,5S)-5-(D-Alanylamino)-1-(2-aminophényl)-2-formyl-6-méthyl-1,4-dioxo-3-phényl-6-heptén-2-yl]-N-méthyl-2-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
2-Pyrrolidinecarboxamide, N-[(1R,4S)-1-(2-aminobenzoyl)-4-[[(2R)-2-amino-1-oxopropyl]amino]-1-formyl-5-methyl-3-oxo-2-phenyl-5-hexen-1-yl]-N-methyl-, (2S)- [ACD/Index Name]
(2R)-2-AMINO-N-[(3S,6R)-6-(2-AMINOBENZOYL)-2-METHYL-6-[N-METHYL-1-(2S)-PYRROLIDIN-2-YLFORMAMIDO]-4,7-DIOXO-5-PHENYLHEPT-1-EN-3-YL]PROPANAMIDE
110297-46-6 [RN]
Avellanin B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 819.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.1±3.0 kJ/mol
Flash Point: 449.4±34.3 °C
Index of Refraction: 1.594
Molar Refractivity: 150.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 6.90
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 3.13
ACD/KOC (pH 7.4): 25.64
Polar Surface Area: 165 Å2
Polarizability: 59.8±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 444.2±3.0 cm3

Click to predict properties on the Chemicalize site






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