ChemSpider 2D Image | [(1S,4R,12S,18S,21S)-12-(4-Carbamimidamidobutyl)-4-carbamoyl-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexaazabicyclo[21.2.1]hexacos-18-yl]acetic acid | C35H49N11O9S2

[(1S,4R,12S,18S,21S)-12-(4-Carbamimidamidobutyl)-4-carbamoyl-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexaazabicyclo[21.2.1]hexacos-18-yl]acetic acid

  • Molecular FormulaC35H49N11O9S2
  • Average mass831.962 Da
  • Monoisotopic mass831.315613 Da
  • ChemSpider ID23089432

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

[(1S,4R,12S,18S,21S)-12-(4-Carbamimidamidobutyl)-4-carbamoyl-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexaazabicyclo[21.2.1]hexacos-18-yl]acetic acid [ACD/IUPAC Name]
[(1S,4R,12S,18S,21S)-12-(4-Carbamimidamidobutyl)-4-carbamoyl-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexaazabicyclo[21.2.1]hexacos-18-yl]essigsäure [German] [ACD/IUPAC Name]
6,7-Dithia-3,11,14,17,20,26-hexaazabicyclo[21.2.1]hexacosane-18-acetic acid, 4-(aminocarbonyl)-12-[4-[(aminoiminomethyl)amino]butyl]-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-, (1S,4R,12S,18S, 21S)- [ACD/Index Name]
6,7-dithia-3,11,14,17,20,26-hexaazabicyclo[21.2.1]hexacosane-18-acetic acid, 4-(aminocarbonyl)-12-[4-[(aminoiminomethyl)amino]butyl]-21-(1H-indol-3-ylmethyl)-2,10,13,16,19,22-hexaoxo-, (1S,4R,12S,18S,21S)-
Acide [(1S,4R,12S,18S,21S)-12-(4-carbamimidamidobutyl)-4-carbamoyl-21-(1H-indol-3-ylméthyl)-2,10,13,16,19,22-hexaoxo-6,7-dithia-3,11,14,17,20,26-hexaazabicyclo[21.2.1]hexacos-18-yl]acétique [French] [ACD/IUPAC Name]
MFCD05662245 [MDL number]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.742
Molar Refractivity: 207.1±0.5 cm3
#H bond acceptors: 20
#H bond donors: 14
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -4.69
ACD/LogD (pH 5.5): -6.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 383 Å2
Polarizability: 82.1±0.5 10-24cm3
Surface Tension: 76.7±7.0 dyne/cm
Molar Volume: 512.4±7.0 cm3

Click to predict properties on the Chemicalize site


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