ChemSpider 2D Image | N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL) -PROPYL]-3-METHYL-2-PROPIONYLAMINO-BUTYRAMIDE | C36H53N5O7

N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL) -PROPYL]-3-METHYL-2-PROPIONYLAMINO-BUTYRAMIDE

  • Molecular FormulaC36H53N5O7
  • Average mass667.835 Da
  • Monoisotopic mass667.394470 Da
  • ChemSpider ID392406

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

Butanamide, N-[(1S,2R)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-3-[[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-13,15,16-trien-11-yl]amino]propyl]-3-methyl-2-[(1-o xopropyl)amino]-, (2S)- [ACD/Index Name]
N-[(2S,3R)-4-{[(8S,11S)-8-[(2S)-2-Butanyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}-3-hydroxy-1-(4-hydroxyphenyl)-2-butanyl]-N2-propionyl-L-valinamid [German] [ACD/IUPAC Name]
N-[(2S,3R)-4-{[(8S,11S)-8-[(2S)-2-Butanyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}-3-hydroxy-1-(4-hydroxyphenyl)-2-butanyl]-N2-propionyl-L-valinamide [ACD/IUPAC Name]
N-[(2S,3R)-4-{[(8S,11S)-8-[(2S)-2-Butanyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadéca-1(15),13,16-trién-11-yl]amino}-3-hydroxy-1-(4-hydroxyphényl)-2-butanyl]-N2-propionyl-L-valinamide [French] [ACD/IUPAC Name]
N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL) -PROPYL]-3-METHYL-2-PROPIONYLAMINO-BUTYRAMIDE
MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 7
PI7

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1004.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.6±3.0 kJ/mol
Flash Point: 561.5±34.3 °C
Index of Refraction: 1.585
Molar Refractivity: 183.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 8.95
ACD/KOC (pH 5.5): 112.11
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 34.90
ACD/KOC (pH 7.4): 437.15
Polar Surface Area: 178 Å2
Polarizability: 72.9±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 548.5±5.0 cm3

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