ChemSpider 2D Image | (2S)-2-[[(3S,6S,10S,12S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-guanidino-2-[(2-methylaminoacetyl)amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3H-imidazol-4-ylmethyl)-2,5-dioxo-8,9-dithia-1,4-diazabicyclo[8.2.1]tridecane-12-carbonyl]amino]-3-phenyl-propanoic acid | C46H63N13O10S2

(2S)-2-[[(3S,6S,10S,12S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-guanidino-2-[(2-methylaminoacetyl)amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3H-imidazol-4-ylmethyl)-2,5-dioxo-8,9-dithia-1,4-diazabicyclo[8.2.1]tridecane-12-carbonyl]amino]-3-phenyl-propanoic acid

  • Molecular FormulaC46H63N13O10S2
  • Average mass1022.203 Da
  • Monoisotopic mass1021.426208 Da
  • ChemSpider ID8709448

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

N-Methylglycyl-N5-(diaminomethylen)-L-ornithyl-L-valyl-N-[(3S,6R,10S,12S)-12-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}-3-(1H-imidazol-5-ylmethyl)-2,5-dioxo-8,9-dithia-1,4-diazabicyclo[8.2.1]tridec-6 ;-yl]-L-tyrosinamid [German] [ACD/IUPAC Name]
N-Méthylglycyl-N5-(diaminométhylène)-L-ornithyl-L-valyl-N-[(3S,6R,10S,12S)-12-{[(1S)-1-carboxy-2-phényléthyl]carbamoyl}-3-(1H-imidazol-5-ylméthyl)-2,5-dioxo-8,9-dithia-1,4-diazabicyclo[8.2.1]tridéc- ;6-yl]-L-tyrosinamide [French] [ACD/IUPAC Name]

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): -4.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.81
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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