ChemSpider 2D Image | (6S,8aS)-N-[5-Carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)-2-pentanyl]-4-oxo-2-(4-phenylbutanoyl)octahydropyrrolo[1,2-a]pyrazine-6-carboxamide | C27H35N7O4S

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

  • Molecular FormulaC27H35N7O4S
  • Average mass553.676 Da
  • Monoisotopic mass553.247131 Da
  • ChemSpider ID23194409

  • defined stereocentres - 2 of 3 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]-4-oxo-2-(4-phenylbutanoyl)octahydropyrrolo[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]-4-oxo-2-(4-phenylbutanoyl)octahydropyrrolo[1,2-a]pyrazine-6-carboxamide [ACD/IUPAC Name]
(6S,8aS)-N-[5-Carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)-2-pentanyl]-4-oxo-2-(4-phénylbutanoyl)octahydropyrrolo[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]-4-oxo-2-(4-phenylbutanoyl)octahydropyrrolo[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-4-oxo-2-(1-oxo-4-phenylbutyl)-, (6S,8aS)- [ACD/Index Name]
(6S,8aS)-4-Oxo-2-(4-phenyl-butyryl)-octahydro-pyrrolo[1,2-a]pyrazine-6-carboxylic acid [4-guanidino-1-(thiazole-2-carbonyl)-butyl]-amide
CHEMBL321624
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL321624/

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.700
Molar Refractivity: 148.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 0.00
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 190 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 64.4±7.0 dyne/cm
Molar Volume: 385.4±7.0 cm3

Click to predict properties on the Chemicalize site


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