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-YLAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL)-PROPYL]-3-METHYL-2- (2-OXO-PYRROLIDIN-1-YL)-BUTYRAMIDE | C37H53N5O7

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-YLAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL)-PROPYL]-3-METHYL-2- (2-OXO-PYRROLIDIN-1-YL)-BUTYRAMIDE

  • Molecular FormulaC37H53N5O7
  • Average mass679.846 Da
  • Monoisotopic mass679.394470 Da
  • ChemSpider ID4451173
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2S)-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]-3-methyl-2-(2-oxo-1-pyrrolidi nyl)butanamid [German] [ACD/IUPAC Name]
(2S)-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]-3-methyl-2-(2-oxo-1-pyrrolidi nyl)butanamide [ACD/IUPAC Name]
(2S)-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]-3-méthyl-2-(2-oxo-1-pyrrolidi nyl)butanamide [French] [ACD/IUPAC Name]
1-Pyrrolidineacetamide, 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]-alph ;a-(1-methylethyl)-2-oxo-, (αS)- [ACD/Index 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-YLAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL)-PROPYL]-3-METHYL-2- (2-OXO-PYRROLIDIN-1-YL)-BUTYRAMIDE
MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 5
PI5

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 1001.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.0±3.0 kJ/mol
Flash Point: 559.4±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 186.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 7.13
ACD/KOC (pH 5.5): 95.21
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 27.83
ACD/KOC (pH 7.4): 371.74
Polar Surface Area: 169 Å2
Polarizability: 74.0±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 544.5±5.0 cm3

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