ChemSpider 2D Image | 5-{[(1S,14S)-11,18-Dioxo-15-thia-4,9,13-triazahexacyclo[12.6.1.1~3,7~.0~1,16~.0~2,12~.0~10,22~]docosa-2(12),3,7,10(22),16,19-hexaen-20-yl]sulfanyl}-3-methyl-L-histidine | C25H22N6O4S2

5-{[(1S,14S)-11,18-Dioxo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),16,19-hexaen-20-yl]sulfanyl}-3-methyl-L-histidine

  • Molecular FormulaC25H22N6O4S2
  • Average mass534.610 Da
  • Monoisotopic mass534.114380 Da
  • ChemSpider ID26374485
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

5-{[(1S,14S)-11,18-Dioxo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),16,19-hexaen-20-yl]sulfanyl}-3-methyl-L-histidin [German] [ACD/IUPAC Name]
5-{[(1S,14S)-11,18-Dioxo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),16,19-hexaen-20-yl]sulfanyl}-3-methyl-L-histidine [ACD/IUPAC Name]
5-{[(1S,14S)-11,18-Dioxo-15-thia-4,9,13-triazahexacyclo[12.6.1.13,7.01,16.02,12.010,22]docosa-2(12),3,7,10(22),16,19-hexaén-20-yl]sulfanyl}-3-méthyl-L-histidine [French] [ACD/IUPAC Name]
L-Histidine, 5-[[(8S,13aS)-2,3,5,6,7,8-hexahydro-6,11-dioxo-11H-8,13a-methanopyrrolo[4',3',2':4,5]quino[7,8-d][1,3]benzothiazepin-13-yl]thio]-3-methyl- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 950.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.0±3.0 kJ/mol
Flash Point: 528.8±34.3 °C
Index of Refraction: 1.953
Molar Refractivity: 137.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: -0.71
ACD/LogD (pH 5.5): -3.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 206 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 94.6±7.0 dyne/cm
Molar Volume: 283.9±7.0 cm3

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