ChemSpider 2D Image | N-Methylglycyl-L-arginyl-L-valyl-N-[(3R,6S,10R,12S)-12-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-3-(1H-imidazol-4-ylmethyl)-2,5-dioxo-8,9-dithia-1,4-diazabicyclo[8.2.1]tridec-6-yl]-L-tyrosinamide | C46H63N13O10S2

N-Methylglycyl-L-arginyl-L-valyl-N-[(3R,6S,10R,12S)-12-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-3-(1H-imidazol-4-ylmethyl)-2,5-dioxo-8,9-dithia-1,4-diazabicyclo[8.2.1]tridec-6-yl]-L-tyrosinamide

  • Molecular FormulaC46H63N13O10S2
  • Average mass1022.203 Da
  • Monoisotopic mass1021.426208 Da
  • ChemSpider ID23181074

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

L-Tyrosinamide, N-methylglycyl-N5-(diaminomethylene)-L-ornithyl-L-valyl-N-[(3R,6S,10R,12S)-12-[[[(1S)-1-carboxy-2-phenylethyl]amino]carbonyl]-3-(1H-imidazol-4-ylmethyl)-2,5-dioxo-8,9-dithia-1,4-diaz 
abicyclo[8.2.1]tridec-6-yl]- [ACD/Index Name]
L-tyrosinamide, N-methylglycyl-N5-(diaminomethylene)-L-ornithyl-L-valyl-N-[(3R,6S,10R,12S)-12-[[[(1S)-1-carboxy-2-phenylethyl]amino]carbonyl]-3-(1H-imidazol-4-ylmethyl)-2,5-dioxo-8,9-dithia-1,4-diazabicyclo[8.2.1]tridec-6-yl]-
N-Methylglycyl-L-arginyl-L-valyl-N-[(3R,6S,10R,12S)-12-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-3-(1H-imidazol-4-ylmethyl)-2,5-dioxo-8,9-dithia-1,4-diazabicyclo[8.2.1]tridec-6-yl]-L-tyrosinamid [German] [ACD/IUPAC Name]
N-Methylglycyl-L-arginyl-L-valyl-N-[(3R,6S,10R,12S)-12-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-3-(1H-imidazol-4-ylmethyl)-2,5-dioxo-8,9-dithia-1,4-diazabicyclo[8.2.1]tridec-6-yl]-L-tyrosinamide [ACD/IUPAC Name]
N-Méthylglycyl-L-arginyl-L-valyl-N-[(3R,6S,10R,12S)-12-{[(1S)-1-carboxy-2-phényléthyl]carbamoyl}-3-(1H-imidazol-4-ylméthyl)-2,5-dioxo-8,9-dithia-1,4-diazabicyclo[8.2.1]tridéc-6-yl]-L-tyrosinamide [French] [ACD/IUPAC Name]
N-methylglycyl-N5-(diaminomethylidene)-L-ornithyl-L-valyl-N-[(3R,6S,10R,12S)-12-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-3-(1H-imidazol-4-ylmethyl)-2,5-dioxo-8,9-dithia-1,4-diazabicyclo[8.2.1]tridec-6-yl]-L-tyrosinamide
Sar-Arg-Val-Tyr-Cys-His-Mpt-Phe

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.706
Molar Refractivity: 263.7±0.5 cm3
#H bond acceptors: 23
#H bond donors: 14
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -0.23
ACD/LogD (pH 5.5): -4.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 408 Å2
Polarizability: 104.5±0.5 10-24cm3
Surface Tension: 66.6±7.0 dyne/cm
Molar Volume: 677.7±7.0 cm3

Click to predict properties on the Chemicalize site


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