ChemSpider 2D Image | 2-[(3S,4R)-4-{[(3-Bromo-4-chloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-methoxy-1-piperidinyl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid | C19H21BrClN7O4S

2-[(3S,4R)-4-{[(3-Bromo-4-chloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-methoxy-1-piperidinyl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid

  • Molecular FormulaC19H21BrClN7O4S
  • Average mass558.836 Da
  • Monoisotopic mass557.024780 Da
  • ChemSpider ID35034338

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-[(3s,4r)-4-[(3-Bromanyl-4-Chloranyl-5-Methyl-1h-Pyrrol-2-Yl)carbonylamino]-3-Methoxy-Piperidin-1-Yl]-4-(2-Methyl-1,2,4-Triazol-3-Yl)-1,3-Thiazole-5-Carboxylic Acid
2-[(3S,4R)-4-{[(3-Brom-4-chlor-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-methoxy-1-piperidinyl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)-1,3-thiazol-5-carbonsäure [German] [ACD/IUPAC Name]
2-[(3S,4R)-4-{[(3-Bromo-4-chloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-methoxy-1-piperidinyl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylic acid [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-[(3S,4R)-4-[[(3-bromo-4-chloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino]-3-methoxy-1-piperidinyl]-4-(1-methyl-1H-1,2,4-triazol-5-yl)- [ACD/Index Name]
Acide 2-[(3S,4R)-4-{[(3-bromo-4-chloro-5-méthyl-1H-pyrrol-2-yl)carbonyl]amino}-3-méthoxy-1-pipéridinyl]-4-(1-méthyl-1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxylique [French] [ACD/IUPAC Name]
RWX

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.780
Molar Refractivity: 126.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.47
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.20
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 69.9±7.0 dyne/cm
Molar Volume: 301.3±7.0 cm3

Click to predict properties on the Chemicalize site


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