ChemSpider 2D Image | 2-Methyl-2-propanyl [(2S,3S,5R)-5-(4-aminobenzyl)-3-hydroxy-6-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-6-oxo-1-phenyl-2-hexanyl]carbamate | C33H41N3O5

2-Methyl-2-propanyl [(2S,3S,5R)-5-(4-aminobenzyl)-3-hydroxy-6-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-6-oxo-1-phenyl-2-hexanyl]carbamate

  • Molecular FormulaC33H41N3O5
  • Average mass559.696 Da
  • Monoisotopic mass559.304626 Da
  • ChemSpider ID4586252

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(2S,3S,5R)-5-(4-Aminobenzyl)-3-hydroxy-6-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]amino}-6-oxo-1-phényl-2-hexanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(2S,3S,5R)-5-(4-aminobenzyl)-3-hydroxy-6-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-6-oxo-1-phenyl-2-hexanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2S,3S,5R)-5-(4-aminobenzyl)-3-hydroxy-6-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-6-oxo-1-phenyl-2-hexanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2S,4R)-4-[(4-aminophenyl)methyl]-5-[[(1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl]amino]-2-hydroxy-5-oxo-1-(phenylmethyl)pentyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
[(1S,2S,4R)-5-(4-Amino-phenyl)-1-benzyl-2-hydroxy-4-((1S,2R)-2-hydroxy-indan-1-ylcarbamoyl)-pentyl]-carbamic acid tert-butyl ester
[5-(4-Amino-phenyl)-1-benzyl-2-hydroxy-4-(2-hydroxy-indan-1-ylcarbamoyl)-pentyl]-carbamic acid tert-butyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL296493/
Hydroxyethylene dipeptide isostere 29
N-(2(R)-Hydroxy-1(S)-indanyl)-5(S)-[(tert-butyloxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2(R)-4-[2-(4-aminophenyl)methyl]hexanamide

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

AIDS003967 [DBID]
AIDS-003967 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 839.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 127.9±3.0 kJ/mol
Flash Point: 461.6±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 159.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 982.88
ACD/KOC (pH 5.5): 4636.12
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1130.20
ACD/KOC (pH 7.4): 5331.01
Polar Surface Area: 134 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 449.2±5.0 cm3

Click to predict properties on the Chemicalize site


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