ChemSpider 2D Image | (2S,7S)-N,N'-Bis[(2S)-1-amino-1-oxo-2-hexanyl]-2,7-bis{[(2S)-2-({(2S)-3-hydroxy-2-[(2-pyridinylcarbonyl)amino]propanoyl}amino)propanoyl]amino}octanediamide | C44H66N12O12

(2S,7S)-N,N'-Bis[(2S)-1-amino-1-oxo-2-hexanyl]-2,7-bis{[(2S)-2-({(2S)-3-hydroxy-2-[(2-pyridinylcarbonyl)amino]propanoyl}amino)propanoyl]amino}octanediamide

  • Molecular FormulaC44H66N12O12
  • Average mass955.068 Da
  • Monoisotopic mass954.492310 Da
  • ChemSpider ID9018853

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,7S)-N,N'-Bis[(2S)-1-amino-1-oxo-2-hexanyl]-2,7-bis{[(2S)-2-({(2S)-3-hydroxy-2-[(2-pyridinylcarbonyl)amino]propanoyl}amino)propanoyl]amino}octandiamid [German] [ACD/IUPAC Name]
(2S,7S)-N,N'-Bis[(2S)-1-amino-1-oxo-2-hexanyl]-2,7-bis{[(2S)-2-({(2S)-3-hydroxy-2-[(2-pyridinylcarbonyl)amino]propanoyl}amino)propanoyl]amino}octanediamide [ACD/IUPAC Name]
(2S,7S)-N,N'-Bis[(2S)-1-amino-1-oxo-2-hexanyl]-2,7-bis{[(2S)-2-({(2S)-3-hydroxy-2-[(2-pyridinylcarbonyl)amino]propanoyl}amino)propanoyl]amino}octanediamide [French] [ACD/IUPAC Name]
(2S,7S)-N,N'-bis[(2S)-1-amino-1-oxohexan-2-yl]-2,7-bis{[(2S)-2-({(2S)-3-hydroxy-2-[(pyridin-2-ylcarbonyl)amino]propanoyl}amino)propanoyl]amino}octanediamide (non-preferred name)
(2S,7S)-2,7-Bis-((S)-2-{(S)-3-hydroxy-2-[(pyridine-2-carbonyl)-amino]-propionylamino}-propionylamino)-octanedioic acid bis-[((S)-1-carbamoyl-pentyl)-amide]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL332135/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1476.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 237.5±3.0 kJ/mol
Flash Point: 846.6±34.3 °C
Index of Refraction: 1.567
Molar Refractivity: 244.5±0.3 cm3
#H bond acceptors: 24
#H bond donors: 14
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 3
ACD/LogP: -0.74
ACD/LogD (pH 5.5): -2.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.54
ACD/LogD (pH 7.4): -2.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.54
Polar Surface Area: 385 Å2
Polarizability: 96.9±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 747.9±3.0 cm3

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