Found 1 result

Search term: 23314456 (Found by CSID)
ChemSpider 2D Image | N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-Aminobutyl)-2-benzyl-21-hydroxy-5-(1H-indol-3-ylmethyl)-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]- N~2~-hexanoyl-L-alpha-glutamine | C52H73N9O12

N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-Aminobutyl)-2-benzyl-21-hydroxy-5-(1H-indol-3-ylmethyl)-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]- N2-hexanoyl-L-α-glutamine

  • Molecular FormulaC52H73N9O12
  • Average mass1016.189 Da
  • Monoisotopic mass1015.537842 Da
  • ChemSpider ID23314456

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-2-benzyl-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-N2-hexanoyl-L-α-glutamine
N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-Aminobutyl)-2-benzyl-21-hydroxy-5-(1H-indol-3-ylmethyl)-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]- ;N2-hexanoyl-L-α-glutamin [German] [ACD/IUPAC Name]
N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-Aminobutyl)-2-benzyl-21-hydroxy-5-(1H-indol-3-ylmethyl)-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]- ;N2-hexanoyl-L-α-glutamine [ACD/IUPAC Name]
N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-Aminobutyl)-2-benzyl-21-hydroxy-5-(1H-indol-3-ylméthyl)-8-isopropyl-4,11-diméthyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]- ;N2-hexanoyl-L-α-glutamine [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL402405/
micropeptin T2

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1361.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 215.5±3.0 kJ/mol
Flash Point: 777.0±34.3 °C
Index of Refraction: 1.622
Molar Refractivity: 270.1±0.4 cm3
#H bond acceptors: 21
#H bond donors: 10
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 0.15
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 312 Å2
Polarizability: 107.1±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 767.1±5.0 cm3

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