ChemSpider 2D Image | N-[(Benzyloxy)carbonyl]phenylalanyl-N-{4-methoxy-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0~2,6~]dec-4-yl]butyl}prolinamide | C37H50BN3O7

N-[(Benzyloxy)carbonyl]phenylalanyl-N-{4-methoxy-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-4-yl]butyl}prolinamide

  • Molecular FormulaC37H50BN3O7
  • Average mass659.620 Da
  • Monoisotopic mass659.374207 Da
  • ChemSpider ID68911711

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

N-[(Benzyloxy)carbonyl]phenylalanyl-N-{4-methoxy-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-4-yl]butyl}prolinamid [German] [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]phenylalanyl-N-{4-methoxy-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-4-yl]butyl}prolinamide [ACD/IUPAC Name]
N-[(Benzyloxy)carbonyl]phénylalanyl-N-{4-méthoxy-1-[(1S,2S,6R,8S)-2,9,9-triméthyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]déc-4-yl]butyl}prolinamide [French] [ACD/IUPAC Name]
Prolinamide, N-[(phenylmethoxy)carbonyl]phenylalanyl-N-[1-[(3aS,4S,6S,7aR)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-4-methoxybutyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 820.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.3±3.0 kJ/mol
Flash Point: 450.2±34.3 °C
Index of Refraction: 1.583
Molar Refractivity: 180.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 115 Å2
Polarizability: 71.7±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 541.6±5.0 cm3

Click to predict properties on the Chemicalize site


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