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Search term: RIWRWPXUDHZKIO-AJQVQDMVSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (4R,7S)-6-oxo-7-{[(2R)-3-phenyl-2-sulfanylpropanoyl]amino}-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acid | C24H26N2O4S

(4R,7S)-6-oxo-7-{[(2R)-3-phenyl-2-sulfanylpropanoyl]amino}-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acid

  • Molecular FormulaC24H26N2O4S
  • Average mass438.539 Da
  • Monoisotopic mass438.161316 Da
  • ChemSpider ID23263194

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(4R,7S)-6-Oxo-7-{[(2R)-3-phenyl-2-sulfanylpropanoyl]amino}-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepin-4-carbonsäure [German] [ACD/IUPAC Name]
(4R,7S)-6-oxo-7-{[(2R)-3-phenyl-2-sulfanylpropanoyl]amino}-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazepine-4-carboxylic acid [ACD/IUPAC Name]
Acide (4R,7S)-6-oxo-7-{[(2R)-3-phényl-2-sulfanylpropanoyl]amino}-1,2,3,4,6,7,8,12b-octahydropyrido[2,1-a][2]benzazépine-4-carboxylique [French] [ACD/IUPAC Name]
pyrido[2,1-a][2]benzazepine-4-carboxylic acid, 1,2,3,4,6,7,8,12b-octahydro-7-[[(2R)-2-mercapto-1-oxo-3-phenylpropyl]amino]-6-oxo-, (4R,7S)- [ACD/Index Name]
(3R,7S)-7-((R)-2-Mercapto-3-phenyl-propionylamino)-6-oxo-1,2,3,4,6,7,8,12b-octahydro-benzo[c]pyrido[1,2-a]azepine-4-carboxylic acid
CHEMBL198316

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

Density: 1.3±0.1 g/cm3
Boiling Point: 743.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.7±3.0 kJ/mol
Flash Point: 403.3±32.9 °C
Index of Refraction: 1.658
Molar Refractivity: 120.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.65
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 326.3±5.0 cm3

Click to predict properties on the Chemicalize site


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