ChemSpider 2D Image | (2R)-1-{4-Carbamimidoyl-N-[(2-methyl-1,2,3,4-tetrahydro-7-isoquinolinyl)sulfonyl]-L-phenylalanyl}-4-methyl-1,2,3,6-tetrahydro-2-pyridinecarboxylic acid | C27H33N5O5S

(2R)-1-{4-Carbamimidoyl-N-[(2-methyl-1,2,3,4-tetrahydro-7-isoquinolinyl)sulfonyl]-L-phenylalanyl}-4-methyl-1,2,3,6-tetrahydro-2-pyridinecarboxylic acid

  • Molecular FormulaC27H33N5O5S
  • Average mass539.646 Da
  • Monoisotopic mass539.220215 Da
  • ChemSpider ID23198552

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-1-{4-Carbamimidoyl-N-[(2-methyl-1,2,3,4-tetrahydro-7-isochinolinyl)sulfonyl]-L-phenylalanyl}-4-methyl-1,2,3,6-tetrahydro-2-pyridincarbonsäure [German] [ACD/IUPAC Name]
(2R)-1-{4-Carbamimidoyl-N-[(2-methyl-1,2,3,4-tetrahydro-7-isoquinolinyl)sulfonyl]-L-phenylalanyl}-4-methyl-1,2,3,6-tetrahydro-2-pyridinecarboxylic acid [ACD/IUPAC Name]
(2R)-1-{4-carbamimidoyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)sulfonyl]-L-phenylalanyl}-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylic acid
2-Pyridinecarboxylic acid, 1-[(2S)-3-[4-(aminoiminomethyl)phenyl]-1-oxo-2-[[(1,2,3,4-tetrahydro-2-methyl-7-isoquinolinyl)sulfonyl]amino]propyl]-1,2,3,6-tetrahydro-4-methyl-, (2R)- [ACD/Index Name]
Acide (2R)-1-{4-carbamimidoyl-N-[(2-méthyl-1,2,3,4-tétrahydro-7-isoquinoléinyl)sulfonyl]-L-phénylalanyl}-4-méthyl-1,2,3,6-tétrahydro-2-pyridinecarboxylique [French] [ACD/IUPAC Name]
1-[3-(4-Carbamimidoyl-phenyl)-2-(2-methyl-1,2,3,4-tetrahydro-isoquinoline-7-sulfonylamino)-propionyl]-4-methyl-1,2,3,6-tetrahydro-pyridine-2-carboxylic acid(UK156406)
CHEMBL430526
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL430526/
UK-156406

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

Density: 1.4±0.1 g/cm3
Boiling Point: 782.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.4±3.0 kJ/mol
Flash Point: 427.1±35.7 °C
Index of Refraction: 1.673
Molar Refractivity: 143.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.03
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 382.8±7.0 cm3

Click to predict properties on the Chemicalize site


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