ChemSpider 2D Image | 1-{(2S)-2-[(8S,11S)-8-(2-Amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-L-prolyl-L-isoleucyl-L-valinamide | C34H53N7O8

1-{(2S)-2-[(8S,11S)-8-(2-Amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-L-prolyl-L-isoleucyl-L-valinamide

  • Molecular FormulaC34H53N7O8
  • Average mass687.827 Da
  • Monoisotopic mass687.395569 Da
  • ChemSpider ID392402

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-OXA-7,10-DIAZA-BICYCLO[11.2.2] HEPTADECA-1(16),13(17),14-TRIEN-11-YL)-2-HYDROXY-ETHYL] -PYRROLIDINE-2-CARBOXYLIC ACID [1-(1-CARBAMOYL-2-METHYL-PROPYLCARBAMOYL) -2-METHYL-BUTYL]-AMIDE
1-{(2S)-2-[(8S,11S)-8-(2-Amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-L-prolyl-L-isoleucyl-L-valinamid [German] [ACD/IUPAC Name]
1-{(2S)-2-[(8S,11S)-8-(2-Amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-L-prolyl-L-isoleucyl-L-valinamide [ACD/IUPAC Name]
1-{(2S)-2-[(8S,11S)-8-(2-Amino-2-oxoéthyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadéca-1(15),13,16-trién-11-yl]-2-hydroxyéthyl}-L-prolyl-L-isoleucyl-L-valinamide [French] [ACD/IUPAC Name]
L-Valinamide, 1-[(2S)-2-[(8S,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-13,15,16-trien-11-yl]-2-hydroxyethyl]-L-prolyl-L-isoleucyl- [ACD/Index Name]
2-[((2S)-1-{(2S)-2-[(3S,6S)-4,7-Diaza-6-(carbamoylmethyl)-12-oxa-5,8-dioxobicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]-2-hydroxyethyl}pyrrolidin-2-yl)carbonylamino]-N-((1S)-1-carbamoyl-2-methylpropyl)(2S,3S)-3-methylpentanamide
MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 1
PI1

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

AIDS050806 [DBID]
AIDS-050806 [DBID]
CCRIS 8681 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1096.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 168.6±3.0 kJ/mol
Flash Point: 616.6±34.3 °C
Index of Refraction: 1.536
Molar Refractivity: 179.9±0.3 cm3
#H bond acceptors: 15
#H bond donors: 9
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -2.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.34
Polar Surface Area: 235 Å2
Polarizability: 71.3±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 577.2±3.0 cm3

Click to predict properties on the Chemicalize site


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