ChemSpider 2D Image | 2-Methyl-2-propanyl [(2S)-4-amino-1-{[(4S,5S,7R)-8-{[(2S)-1-(benzylamino)-1-oxo-2-propanyl]amino}-5-hydroxy-2,7-dimethyl-8-oxo-4-octanyl]amino}-1,4-dioxo-2-butanyl]carbamate | C29H47N5O7

2-Methyl-2-propanyl [(2S)-4-amino-1-{[(4S,5S,7R)-8-{[(2S)-1-(benzylamino)-1-oxo-2-propanyl]amino}-5-hydroxy-2,7-dimethyl-8-oxo-4-octanyl]amino}-1,4-dioxo-2-butanyl]carbamate

  • Molecular FormulaC29H47N5O7
  • Average mass577.713 Da
  • Monoisotopic mass577.347534 Da
  • ChemSpider ID9203421

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(2S)-4-Amino-1-{[(4S,5S,7R)-8-{[(2S)-1-(benzylamino)-1-oxo-2-propanyl]amino}-5-hydroxy-2,7-diméthyl-8-oxo-4-octanyl]amino}-1,4-dioxo-2-butanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(2S)-4-amino-1-{[(4S,5S,7R)-8-{[(2S)-1-(benzylamino)-1-oxo-2-propanyl]amino}-5-hydroxy-2,7-dimethyl-8-oxo-4-octanyl]amino}-1,4-dioxo-2-butanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2S)-4-amino-1-{[(4S,5S,7R)-8-{[(2S)-1-(benzylamino)-1-oxo-2-propanyl]amino}-5-hydroxy-2,7-dimethyl-8-oxo-4-octanyl]amino}-1,4-dioxo-2-butanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-3-amino-1-[[[(1S,2S,4R)-2-hydroxy-4-methyl-5-[[(1S)-1-methyl-2-oxo-2-[(phenylmethyl)amino]ethyl]amino]-1-(2-methylpropyl)-5-oxopentyl]amino]carbonyl]-3-oxopropyl]-, 1,1-dimethyl ethyl ester [ACD/Index Name]
carbamic acid, N-[(1S)-3-amino-1-[[[(1S,2S,4R)-2-hydroxy-4-methyl-5-[[(1S)-1-methyl-2-oxo-2-[(phenylmethyl)amino]ethyl]amino]-1-(2-methylpropyl)-5-oxopentyl]amino]carbonyl]-3-oxopropyl]-, 1,1-dimethylethyl ester
tert-butyl [(2S)-4-amino-1-{[(4S,5S,7R)-8-{[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino}-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino}-1,4-dioxobutan-2-yl]carbamate (non-preferred name)
{1-[4-(1-Benzylcarbamoyl-ethylcarbamoyl)-2-hydroxy-1-isobutyl-pentylcarbamoyl]-2-carbamoyl-ethyl}-carbamic acid tert-butyl ester
Substrate-based BACE-1 inhibitor, 12
tert-butyl 4-amino-1-((4S,5S,7S)-8-((S)-1-(benzylamino)-1-oxopropan-2-ylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-ylamino)-1,4-dioxobutan-2-ylcarbamate
tert-butyl N-[(1S)-1-{[(1R,3S,4S)-1-{[(1S)-1-(benzylcarbamoyl)ethyl]carbamoyl}-3-hydroxy-1,6-dimethylheptan-4-yl]carbamoyl}-2-carbamoylethyl]carbamate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 913.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.1±3.0 kJ/mol
Flash Point: 506.0±34.3 °C
Index of Refraction: 1.529
Molar Refractivity: 154.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.38
ACD/KOC (pH 5.5): 185.72
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.38
ACD/KOC (pH 7.4): 185.69
Polar Surface Area: 189 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 499.6±3.0 cm3

Click to predict properties on the Chemicalize site


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