ChemSpider 2D Image | Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-L-histidinamide | C39H63N5O6S

Nα-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-L-histidinamide

  • Molecular FormulaC39H63N5O6S
  • Average mass730.012 Da
  • Monoisotopic mass729.449890 Da
  • ChemSpider ID395200

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[[[3-(2-METHYL-PROPANE-2-SULFONYL)-1-BENZENYL]-2-PROPYL]-CARBONYL-HISTIDYL]-AMINO-[CYCLOHEXYLMETHYL]-[2-HYDROXY-4-ISOPROPYL]-PENTAN-5-OIC ACID BUTYLAMIDE
1H-Imidazole-4-propanamide, N-[(1S,2S,4S)-4-[(butylamino)carbonyl]-1-(cyclohexylmethyl)-2-hydroxy-5-methylhexyl]-α-[[(2S)-3-[(1,1-dimethylethyl)sulfonyl]-1-oxo-2-(phenylmethyl)propyl]amino]-, (alp haS)- [ACD/Index Name]
1H-imidazole-4-propanamide, N-[(1S,2S,4S)-4-[(butylamino)carbonyl]-1-(cyclohexylmethyl)-2-hydroxy-5-methylhexyl]-α-[[(2S)-3-[(1,1-dimethylethyl)sulfonyl]-1-oxo-2-(phenylmethyl)propyl]amino]-, (αS)-
Nα-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]-L-histidinamide
Nα-{(2S)-2-Benzyl-3-[(2-methyl-2-propanyl)sulfonyl]propanoyl}-N-[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methyl-2-heptanyl]-L-histidinamid [German] [ACD/IUPAC Name]
Nα-{(2S)-2-Benzyl-3-[(2-methyl-2-propanyl)sulfonyl]propanoyl}-N-[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-methyl-2-heptanyl]-L-histidinamide [ACD/IUPAC Name]
Nα-{(2S)-2-Benzyl-3-[(2-méthyl-2-propanyl)sulfonyl]propanoyl}-N-[(2S,3S,5S)-5-(butylcarbamoyl)-1-cyclohexyl-3-hydroxy-6-méthyl-2-heptanyl]-L-histidinamide [French] [ACD/IUPAC Name]
5-[2-[2-Benzyl-3-(2-methyl-propane-2-sulfonyl)-propionylamino]-3-(1H-imidazol-4-yl)-propionylamino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoic acid butylamide
CGP-38560A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL293196/

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

Cgp 38560 [DBID]
CGP-38560 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1019.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.0±3.0 kJ/mol
Flash Point: 570.5±34.3 °C
Index of Refraction: 1.544
Molar Refractivity: 201.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 62.62
ACD/KOC (pH 5.5): 255.91
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1336.84
ACD/KOC (pH 7.4): 5463.02
Polar Surface Area: 179 Å2
Polarizability: 79.9±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 638.8±3.0 cm3

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