ChemSpider 2D Image | (4-{(2S,5R)-2-[(3-{[(Benzyloxy)carbonyl]amino}-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanyl)amino]-5-carbamoyl-7-methyl-3-oxooctyl}phenoxy)acetic acid | C44H48N4O10

(4-{(2S,5R)-2-[(3-{[(Benzyloxy)carbonyl]amino}-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanyl)amino]-5-carbamoyl-7-methyl-3-oxooctyl}phenoxy)acetic acid

  • Molecular FormulaC44H48N4O10
  • Average mass792.873 Da
  • Monoisotopic mass792.337036 Da
  • ChemSpider ID23256104

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4-{(2S,5R)-2-[(3-{[(Benzyloxy)carbonyl]amino}-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanyl)amino]-5-carbamoyl-7-methyl-3-oxooctyl}phenoxy)acetic acid [ACD/IUPAC Name]
(4-{(2S,5R)-2-[(3-{[(Benzyloxy)carbonyl]amino}-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanyl)amino]-5-carbamoyl-7-methyl-3-oxooctyl}phenoxy)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[4-[(2S,5R)-5-(aminocarbonyl)-2-[[(2S)-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-1-oxo-3-[[(phenylmethoxy)carbonyl]amino]propyl]amino]-7-methyl-3-oxooctyl]phenoxy]- [ACD/Index Name]
Acide (4-{(2S,5R)-2-[(3-{[(benzyloxy)carbonyl]amino}-N-[(9H-fluorén-9-ylméthoxy)carbonyl]-L-alanyl)amino]-5-carbamoyl-7-méthyl-3-oxooctyl}phénoxy)acétique [French] [ACD/IUPAC Name]
(4-{(S)-2-[(S)-3-Benzyloxycarbonylamino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-propionylamino]-5-(R)-carbamoyl-7-methyl-3-oxo-octyl}-phenoxy)-acetic acid
CHEMBL363977
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL363977/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1046.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.5±3.0 kJ/mol
Flash Point: 586.9±34.3 °C
Index of Refraction: 1.601
Molar Refractivity: 212.3±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 4
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 109.03
ACD/KOC (pH 5.5): 221.07
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 5.25
ACD/KOC (pH 7.4): 10.64
Polar Surface Area: 212 Å2
Polarizability: 84.1±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 620.0±3.0 cm3

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