ChemSpider 2D Image | (2S)-N-[(2S,3R,4S)-3,4-Dihydroxy-5-{[(2S)-3-methyl-2-{[methyl(2-pyridinylmethyl)carbamoyl]amino}butanoyl]amino}-1,6-diphenyl-2-hexanyl]-3-methyl-2-{[methyl(2-pyridinylmethyl)carbamoyl]amino}butanamide | C44H58N8O6

(2S)-N-[(2S,3R,4S)-3,4-Dihydroxy-5-{[(2S)-3-methyl-2-{[methyl(2-pyridinylmethyl)carbamoyl]amino}butanoyl]amino}-1,6-diphenyl-2-hexanyl]-3-methyl-2-{[methyl(2-pyridinylmethyl)carbamoyl]amino}butanamide

  • Molecular FormulaC44H58N8O6
  • Average mass794.981 Da
  • Monoisotopic mass794.447937 Da
  • ChemSpider ID23342494

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2S)-N-[(2S,3R,4S)-3,4-Dihydroxy-5-{[(2S)-3-methyl-2-{[methyl(2-pyridinylmethyl)carbamoyl]amino}butanoyl]amino}-1,6-diphenyl-2-hexanyl]-3-methyl-2-{[methyl(2-pyridinylmethyl)carbamoyl]amino}butanamid (non-preferred name) [German] [ACD/IUPAC Name]
(2S)-N-[(2S,3R,4S)-3,4-Dihydroxy-5-{[(2S)-3-methyl-2-{[methyl(2-pyridinylmethyl)carbamoyl]amino}butanoyl]amino}-1,6-diphenyl-2-hexanyl]-3-methyl-2-{[methyl(2-pyridinylmethyl)carbamoyl]amino}butanamide [ACD/IUPAC Name]
(2S)-N-[(2S,3R,4S)-3,4-Dihydroxy-5-{[(2S)-3-méthyl-2-{[méthyl(2-pyridinylméthyl)carbamoyl]amino}butanoyl]amino}-1,6-diphényl-2-hexanyl]-3-méthyl-2-{[méthyl(2-pyridinylméthyl)carbamoyl]amino}butanamide [French] [ACD/IUPAC Name]
L-arabino-Heξtol, 1,2,5,6-tetradeoxy-2,5-bis[[(2S)-3-methyl-2-[[[methyl(2-pyridinylmethyl)amino]carbonyl]amino]-1-oxobutyl]amino]-1,6-diphenyl-, (5ξ)- [ACD/Index Name]
(2S)-N-[(2S,3R,4S)-3,4-dihydroxy-5-{[(2S)-3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanoyl]amino}-1,6-diphenylhexan-2-yl]-3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide (non-preferred name)
(S)-N-{(2S,3R,4S)-1-Benzyl-2,3-dihydroxy-4-[(S)-3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyrylamino]-5-phenyl-pentyl}-3-methyl-2-(3-methyl-3-pyridin-2-ylmethyl-ureido)-butyramide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455734/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1098.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 169.1±3.0 kJ/mol
Flash Point: 618.2±34.3 °C
Index of Refraction: 1.593
Molar Refractivity: 222.8±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 256.90
ACD/KOC (pH 5.5): 1644.36
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 384.15
ACD/KOC (pH 7.4): 2458.88
Polar Surface Area: 189 Å2
Polarizability: 88.3±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 657.2±3.0 cm3

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