ChemSpider 2D Image | N-Methyl-D-phenylalanyl-N-{(2R)-1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-carbamimidoyl-3-piperidinyl]-1-oxo-2-propanyl}-L-prolinamide | C31H39N7O3S

N-Methyl-D-phenylalanyl-N-{(2R)-1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-carbamimidoyl-3-piperidinyl]-1-oxo-2-propanyl}-L-prolinamide

  • Molecular FormulaC31H39N7O3S
  • Average mass589.752 Da
  • Monoisotopic mass589.283508 Da
  • ChemSpider ID9961324

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

L-Prolinamide, N-methyl-D-phenylalanyl-N-[(1R)-1-[[(3S)-1-[(E)-aminoiminomethyl]-3-piperidinyl]methyl]-2-(2-benzothiazolyl)-2-oxoethyl]- [ACD/Index Name]
N-Methyl-D-phenylalanyl-N-{(2R)-1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-carbamimidoyl-3-piperidinyl]-1-oxo-2-propanyl}-L-prolinamid [German] [ACD/IUPAC Name]
N-Methyl-D-phenylalanyl-N-{(2R)-1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-carbamimidoyl-3-piperidinyl]-1-oxo-2-propanyl}-L-prolinamide [ACD/IUPAC Name]
N-Méthyl-D-phénylalanyl-N-{(2R)-1-(1,3-benzothiazol-2-yl)-3-[(3S)-1-carbamimidoyl-3-pipéridinyl]-1-oxo-2-propanyl}-L-prolinamide [French] [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: 1.702
Molar Refractivity: 163.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 1.89
ACD/LogD (pH 5.5): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 173 Å2
Polarizability: 64.9±0.5 10-24cm3
Surface Tension: 60.3±7.0 dyne/cm
Molar Volume: 422.9±7.0 cm3

Click to predict properties on the Chemicalize site


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