ChemSpider 2D Image | Methyl [(2S)-1-{2-[(2S)-2-benzyl-2-hydroxy-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-3-oxopropyl]-2-[3-(3-pyridinyl)benzyl]hydrazino}-3,3-dimethyl-1-oxo-2-butanyl]carbamate (non-preferred name) | C39H45N5O6

Methyl [(2S)-1-{2-[(2S)-2-benzyl-2-hydroxy-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-3-oxopropyl]-2-[3-(3-pyridinyl)benzyl]hydrazino}-3,3-dimethyl-1-oxo-2-butanyl]carbamate (non-preferred name)

  • Molecular FormulaC39H45N5O6
  • Average mass679.805 Da
  • Monoisotopic mass679.336975 Da
  • ChemSpider ID9896410

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(2S)-1-{2-[(2S)-2-Benzyl-2-hydroxy-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]amino}-3-oxopropyl]-2-[3-(3-pyridinyl)benzyl]hydrazino}-3,3-diméthyl-1-oxo-2-butanyl]carbamate de méthyle (non-prefe rred name) [French] [ACD/IUPAC Name]
Methyl [(2S)-1-{2-[(2S)-2-benzyl-2-hydroxy-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-3-oxopropyl]-2-[3-(3-pyridinyl)benzyl]hydrazino}-3,3-dimethyl-1-oxo-2-butanyl]carbamate (non-preferred name) [ACD/IUPAC Name]
methyl [(2S)-1-{2-[(2S)-2-benzyl-2-hydroxy-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-3-oxopropyl]-2-[3-(pyridin-3-yl)benzyl]hydrazinyl}-3,3-dimethyl-1-oxobutan-2-yl]carbamate (non-preferred name)
Methyl-[(2S)-1-{2-[(2S)-2-benzyl-2-hydroxy-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-3-oxopropyl]-2-[3-(3-pyridinyl)benzyl]hydrazino}-3,3-dimethyl-1-oxo-2-butanyl]carbamat (non-preferred name) [German] [ACD/IUPAC Name]
{(1S)-1-[N'-[(2S)-2-hydroxy-2-((1S,2R)-2-hydroxy-indan-1-ylcarbamoyl)-3-phenyl-propyl]-N'-[3-(pyridine-3-yl)-benzyl)]-hydrazinocarbonyl]-2,2-dimethyl-propyl}-carbamic acid methyl ester
CHEMBL381169
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL381169/

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.651
Molar Refractivity: 190.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 4
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5478.67
ACD/KOC (pH 5.5): 15660.52
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6564.29
ACD/KOC (pH 7.4): 18763.71
Polar Surface Area: 153 Å2
Polarizability: 75.6±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 522.2±5.0 cm3

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