ChemSpider 2D Image | (3S)-N-[(2S,3S,4S)-5-{[(3S)-1-Carbamoyl-2-oxo-3-pyrrolidinyl]amino}-3-hydroxy-4-methyl-5-oxo-1-phenyl-2-pentanyl]-2-{(2R,3R)-3-hydroxy-2-[(methoxyacetyl)amino]-4-methylpentanoyl}-2,3,4,5-tetrahydro-3- pyridazinecarboxamide (non-preferred name) | C31H45N7O9

(3S)-N-[(2S,3S,4S)-5-{[(3S)-1-Carbamoyl-2-oxo-3-pyrrolidinyl]amino}-3-hydroxy-4-methyl-5-oxo-1-phenyl-2-pentanyl]-2-{(2R,3R)-3-hydroxy-2-[(methoxyacetyl)amino]-4-methylpentanoyl}-2,3,4,5-tetrahydro-3- pyridazinecarboxamide (non-preferred name)

  • Molecular FormulaC31H45N7O9
  • Average mass659.731 Da
  • Monoisotopic mass659.327881 Da
  • ChemSpider ID40256628

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S)-N-[(2S,3S,4S)-5-{[(3S)-1-Carbamoyl-2-oxo-3-pyrrolidinyl]amino}-3-hydroxy-4-méthyl-5-oxo-1-phényl-2-pentanyl]-2-{(2R,3R)-3-hydroxy-2-[(2-méthoxyacétyl)amino]-4-méthylpentanoyl}-2,3,4,5-tétrahydro- 3-pyridazinecarboxamide (non-preferred name) [French] [ACD/IUPAC Name]
(3S)-N-[(2S,3S,4S)-5-{[(3S)-1-Carbamoyl-2-oxo-3-pyrrolidinyl]amino}-3-hydroxy-4-methyl-5-oxo-1-phenyl-2-pentanyl]-2-{(2R,3R)-3-hydroxy-2-[(methoxyacetyl)amino]-4-methylpentanoyl}-2,3,4,5-tetrahydro-3- pyridazincarboxamid (non-preferred name) [German] [ACD/IUPAC Name]
(3S)-N-[(2S,3S,4S)-5-{[(3S)-1-Carbamoyl-2-oxo-3-pyrrolidinyl]amino}-3-hydroxy-4-methyl-5-oxo-1-phenyl-2-pentanyl]-2-{(2R,3R)-3-hydroxy-2-[(methoxyacetyl)amino]-4-methylpentanoyl}-2,3,4,5-tetrahydro-3- pyridazinecarboxamide (non-preferred name) [ACD/IUPAC Name]

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: 1.642
Molar Refractivity: 167.3±0.5 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -3.65
ACD/LogD (pH 5.5): -1.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.72
ACD/LogD (pH 7.4): -1.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.72
Polar Surface Area: 233 Å2
Polarizability: 66.3±0.5 10-24cm3
Surface Tension: 57.5±7.0 dyne/cm
Molar Volume: 463.3±7.0 cm3

Click to predict properties on the Chemicalize site


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