ChemSpider 2D Image | (2S,3R,4S)-2-[(2S,3R)-3-Hydroxy-1-oxo-2-butanyl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]-3-pyrrolidinyl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid | C15H26N4O6S2

(2S,3R,4S)-2-[(2S,3R)-3-Hydroxy-1-oxo-2-butanyl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]-3-pyrrolidinyl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid

  • Molecular FormulaC15H26N4O6S2
  • Average mass422.520 Da
  • Monoisotopic mass422.129364 Da
  • ChemSpider ID26326675

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,3R,4S)-2-[(2S,3R)-3-Hydroxy-1-oxo-2-butanyl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]-3-pyrrolidinyl}sulfanyl)-3,4-dihydro-2H-pyrrol-5-carbonsäure [German] [ACD/IUPAC Name]
(2S,3R,4S)-2-[(2S,3R)-3-Hydroxy-1-oxo-2-butanyl]-3-methyl-4-({(3S,5S)-5-[(sulfamoylamino)methyl]-3-pyrrolidinyl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid [ACD/IUPAC Name]
2H-Pyrrole-5-carboxylic acid, 4-[[(3S,5S)-5-[[(aminosulfonyl)amino]methyl]-3-pyrrolidinyl]thio]-2-[(1S,2R)-1-formyl-2-hydroxypropyl]-3,4-dihydro-3-methyl-, (2S,3R,4S)- [ACD/Index Name]
Acide (2S,3R,4S)-2-[(2S,3R)-3-hydroxy-1-oxo-2-butanyl]-3-méthyl-4-({(3S,5S)-5-[(sulfamoylamino)méthyl]-3-pyrrolidinyl}sulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 692.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.0±6.0 kJ/mol
Flash Point: 372.5±34.3 °C
Index of Refraction: 1.715
Molar Refractivity: 98.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -3.61
ACD/LogD (pH 5.5): -5.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 205 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 72.1±7.0 dyne/cm
Molar Volume: 250.1±7.0 cm3

Click to predict properties on the Chemicalize site


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