ChemSpider 2D Image | 3-{[(2S)-2-{[(2R)-1-{[(1R,2R)-1-Carboxy-4,4-difluoro-1-hydroxy-2-butanyl]amino}-4-methyl-1-oxo-2-pentanyl]carbamoyl}-2,3-dihydro-1H-indol-2-yl]methyl}-2-thiophenecarboxylic acid | C26H31F2N3O7S

3-{[(2S)-2-{[(2R)-1-{[(1R,2R)-1-Carboxy-4,4-difluoro-1-hydroxy-2-butanyl]amino}-4-methyl-1-oxo-2-pentanyl]carbamoyl}-2,3-dihydro-1H-indol-2-yl]methyl}-2-thiophenecarboxylic acid

  • Molecular FormulaC26H31F2N3O7S
  • Average mass567.602 Da
  • Monoisotopic mass567.185059 Da
  • ChemSpider ID4450327

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-({(2S)-2-[({(1R)-1-[({(1R)-1-[(R)-CARBOXY(HYDROXY)METHYL]-3,3-DIFLUOROPROPYL}AMINO)CARBONYL]-3-METHYLBUTYL}AMINO)CARBONYL]-2,3-DIHYDRO-1H-INDOL-2-YL}METHYL)THIOPHENE-2-CARBOXYLIC ACID
3-{[(2S)-2-{[(2R)-1-{[(1R,2R)-1-Carboxy-4,4-difluor-1-hydroxy-2-butanyl]amino}-4-methyl-1-oxo-2-pentanyl]carbamoyl}-2,3-dihydro-1H-indol-2-yl]methyl}-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
3-{[(2S)-2-{[(2R)-1-{[(1R,2R)-1-Carboxy-4,4-difluoro-1-hydroxy-2-butanyl]amino}-4-methyl-1-oxo-2-pentanyl]carbamoyl}-2,3-dihydro-1H-indol-2-yl]methyl}-2-thiophenecarboxylic acid [ACD/IUPAC Name]
Acide 3-{[(2S)-2-{[(2R)-1-{[(1R,2R)-1-carboxy-4,4-difluoro-1-hydroxy-2-butanyl]amino}-4-méthyl-1-oxo-2-pentanyl]carbamoyl}-2,3-dihydro-1H-indol-2-yl]méthyl}-2-thiophènecarboxylique (non-preferred name ) [French] [ACD/IUPAC Name]
D-erythro-Pentonic acid, 3-[[(2R)-2-[[[(2S)-2-[(2-carboxy-3-thienyl)methyl]-2,3-dihydro-1H-indol-2-yl]carbonyl]amino]-4-methyl-1-oxopentyl]amino]-3,4,5-trideoxy-5,5-difluoro- [ACD/Index Name]
DN1
PEPTIDOMIMETIC INHIBITOR

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

Density: 1.4±0.1 g/cm3
Boiling Point: 864.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.6±3.0 kJ/mol
Flash Point: 476.6±34.3 °C
Index of Refraction: 1.587
Molar Refractivity: 137.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 3.48
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 193 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 409.3±3.0 cm3

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