ChemSpider 2D Image | (6S,8aS)-N-[5-Carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)-2-pentanyl]-2-[(2S)-2-hydroxy-3-phenylpropanoyl]-4-oxooctahydropyrrolo[1,2-a]pyrazine-6-carboxamide | C26H33N7O5S

(6S,8aS)-N-[5-Carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)-2-pentanyl]-2-[(2S)-2-hydroxy-3-phenylpropanoyl]-4-oxooctahydropyrrolo[1,2-a]pyrazine-6-carboxamide

  • Molecular FormulaC26H33N7O5S
  • Average mass555.649 Da
  • Monoisotopic mass555.226379 Da
  • ChemSpider ID23194304

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(6S,8aS)-N-[5-Carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)-2-pentanyl]-2-[(2S)-2-hydroxy-3-phenylpropanoyl]-4-oxooctahydropyrrolo[1,2-a]pyrazin-6-carboxamid [German] [ACD/IUPAC Name]
(6S,8aS)-N-[5-Carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)-2-pentanyl]-2-[(2S)-2-hydroxy-3-phenylpropanoyl]-4-oxooctahydropyrrolo[1,2-a]pyrazine-6-carboxamide [ACD/IUPAC Name]
(6S,8aS)-N-[5-Carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)-2-pentanyl]-2-[(2S)-2-hydroxy-3-phénylpropanoyl]-4-oxooctahydropyrrolo[1,2-a]pyrazine-6-carboxamide [French] [ACD/IUPAC Name]
(6S,8aS)-N-[5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(2S)-2-hydroxy-3-phenylpropanoyl]-4-oxooctahydropyrrolo[1,2-a]pyrazine-6-carboxamide (non-preferred name)
Pyrrolo[1,2-a]pyrazine-6-carboxamide, N-[4-[(aminoiminomethyl)amino]-1-(2-thiazolylcarbonyl)butyl]octahydro-2-[(2S)-2-hydroxy-1-oxo-3-phenylpropyl]-4-oxo-, (6S,8aS)- [ACD/Index Name]
(6S,8aS)-2-((S)-2-Hydroxy-3-phenyl-propionyl)-4-oxo-octahydro-pyrrolo[1,2-a]pyrazine-6-carboxylic acid [4-guanidino-1-(thiazole-2-carbonyl)-butyl]-amide
CHEMBL322344
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL322344/

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.722
Molar Refractivity: 145.2±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -1.06
ACD/LogD (pH 5.5): -2.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 210 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 69.6±7.0 dyne/cm
Molar Volume: 366.6±7.0 cm3

Click to predict properties on the Chemicalize site


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