ChemSpider 2D Image | tert-butyl [(2R)-1-{[(3R)-5-(cyclopropylmethyl)-2-oxo-1-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]amino}-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate | C30H39FN4O4

tert-butyl [(2R)-1-{[(3R)-5-(cyclopropylmethyl)-2-oxo-1-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]amino}-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate

  • Molecular FormulaC30H39FN4O4
  • Average mass538.654 Da
  • Monoisotopic mass538.295532 Da
  • ChemSpider ID23313835

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(2R)-1-{[(3R)-5-(Cyclopropylméthyl)-1-isopropyl-2-oxo-2,3,4,5-tétrahydro-1H-1,5-benzodiazépin-3-yl]amino}-3-(3-fluorophényl)-1-oxo-2-propanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(2R)-1-{[(3R)-5-(cyclopropylmethyl)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]amino}-3-(3-fluorophenyl)-1-oxo-2-propanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2R)-1-{[(3R)-5-(cyclopropylmethyl)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]amino}-3-(3-fluorphenyl)-1-oxo-2-propanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1R)-2-[[(3R)-5-(cyclopropylmethyl)-2,3,4,5-tetrahydro-1-(1-methylethyl)-2-oxo-1H-1,5-benzodiazepin-3-yl]amino]-1-[(3-fluorophenyl)methyl]-2-oxoethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl [(2R)-1-{[(3R)-5-(cyclopropylmethyl)-2-oxo-1-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]amino}-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate
CHEMBL252783
tert-butyl (R)-1-((R)-5-(cyclopropylmethyl)-1-isopropyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-ylamino)-3-(3-fluorophenyl)-1-oxopropan-2-ylcarbamate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 764.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.4±3.0 kJ/mol
Flash Point: 416.4±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 147.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2075.88
ACD/KOC (pH 5.5): 8085.15
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2218.49
ACD/KOC (pH 7.4): 8640.55
Polar Surface Area: 91 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 436.1±5.0 cm3

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