ChemSpider 2D Image | 2-({N-[(cis-4-aminocyclohexyl)carbonyl]-L-phenylalanylhistidyl}amino)-1-cyclohexyl-1,2-dideoxy-D-glycero-D-galacto-heptitol | C35H54N6O8

2-({N-[(cis-4-aminocyclohexyl)carbonyl]-L-phenylalanylhistidyl}amino)-1-cyclohexyl-1,2-dideoxy-D-glycero-D-galacto-heptitol

  • Molecular FormulaC35H54N6O8
  • Average mass686.839 Da
  • Monoisotopic mass686.400330 Da
  • ChemSpider ID23224633

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

2-({N-[(cis-4-aminocyclohexyl)carbonyl]-L-phenylalanylhistidyl}amino)-1-cyclohexyl-1,2-dideoxy-D-glycero-D-galacto-heptitol
D-glycero-D-galacto-Heptitol, 2-[[2-[[(2S)-2-[[(cis-4-aminocyclohexyl)carbonyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-imidazol-4-yl)-1-oxopropyl]amino]-1-cyclohexyl-1,2-dideoxy- [ACD/Index Name]
N-[(cis-4-Aminocyclohexyl)carbonyl]-L-phenylalanyl-N-[(2S,3R,4R,5R,6R)-1-cyclohexyl-3,4,5,6,7-pentahydroxy-2-heptanyl]histidinamid [German] [ACD/IUPAC Name]
N-[(cis-4-Aminocyclohexyl)carbonyl]-L-phenylalanyl-N-[(2S,3R,4R,5R,6R)-1-cyclohexyl-3,4,5,6,7-pentahydroxy-2-heptanyl]histidinamide [ACD/IUPAC Name]
N-[(cis-4-Aminocyclohexyl)carbonyl]-L-phénylalanyl-N-[(2S,3R,4R,5R,6R)-1-cyclohexyl-3,4,5,6,7-pentahydroxy-2-heptanyl]histidinamide [French] [ACD/IUPAC Name]
4-Amino-cyclohexanecarboxylic acid {1-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentahydroxy-hexylcarbamoyl)-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-amide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL427931/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1118.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 172.4±3.0 kJ/mol
Flash Point: 630.2±34.3 °C
Index of Refraction: 1.601
Molar Refractivity: 181.4±0.3 cm3
#H bond acceptors: 14
#H bond donors: 11
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 0.18
ACD/LogD (pH 5.5): -4.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 243 Å2
Polarizability: 71.9±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 529.6±3.0 cm3

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