ChemSpider 2D Image | (3R,6S,9R,12S,15S,23R)-15-[(N-Acetyl-L-norleucyl)amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(4-iodobenzyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacy clotricosane-23-carboxamide | C50H68IN15O9

(3R,6S,9R,12S,15S,23R)-15-[(N-Acetyl-L-norleucyl)amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(4-iodobenzyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacy clotricosane-23-carboxamide

  • Molecular FormulaC50H68IN15O9
  • Average mass1150.074 Da
  • Monoisotopic mass1149.436890 Da
  • ChemSpider ID23199606

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3R,6S,9R,12S,15S,23R)-15-[(N-Acetyl-L-norleucyl)amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(4-iodbenzyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyc lotricosan-23-carboxamid [German] [ACD/IUPAC Name]
(3R,6S,9R,12S,15S,23R)-15-[(N-Acetyl-L-norleucyl)amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(4-iodobenzyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacy clotricosane-23-carboxamide [ACD/IUPAC Name]
(3R,6S,9R,12S,15S,23R)-15-[(N-Acétyl-L-norleucyl)amino]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-4-ylméthyl)-3-(1H-indol-3-ylméthyl)-9-(4-iodobenzyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacy clotricosane-23-carboxamide [French] [ACD/IUPAC Name]
(3R,6S,9R,12S,15S,23R)-15-[(N-acetyl-L-norleucyl)amino]-6-{3-[(diaminomethylidene)amino]propyl}-12-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(4-iodobenzyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxamide
1,4,7,10,13,18-Hexaazacyclotricosane-23-carboxamide, 15-[[(2S)-2-(acetylamino)-1-oxohexyl]amino]-6-[3-[(diaminomethylene)amino]propyl]-12-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-[(4-iodophe nyl)methyl]-2,5,8,11,14,17-hexaoxo-, (3R,6S,9R,12S,15S,23R)- [ACD/Index Name]
1,4,7,10,13,18-hexaazacyclotricosane-23-carboxamide, 15-[[(2S)-2-(acetylamino)-1-oxohexyl]amino]-6-[3-[(diaminomethylene)amino]propyl]-12-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-[(4-iodophenyl)methyl]-2,5,8,11,14,17-hexaoxo-, (3R,6S,9R,12S,15S,23R)-
(3R,6S,9R,12S,15S,23R)-15-((S)-2-Acetylamino-hexanoylamino)-6-(3-guanidino-propyl)-12-(3H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(4-iodo-benzyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18hexaaza-cyclotricosane-23-carboxylic acid amide

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: 1.702
Molar Refractivity: 282.6±0.5 cm3
#H bond acceptors: 24
#H bond donors: 16
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -0.23
ACD/LogD (pH 5.5): -3.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 385 Å2
Polarizability: 112.0±0.5 10-24cm3
Surface Tension: 64.7±7.0 dyne/cm
Molar Volume: 729.2±7.0 cm3

Click to predict properties on the Chemicalize site


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