ChemSpider 2D Image | (4R,7S,10S,13R,16R,19R)-10-(4-Aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxo-2-propanyl]-16-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-7-isopropyl-6,9,12,15,18-pentaoxo-19-(D-phenylalanylamino)-1 ,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide | C57H70N12O9S2

(4R,7S,10S,13R,16R,19R)-10-(4-Aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxo-2-propanyl]-16-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-7-isopropyl-6,9,12,15,18-pentaoxo-19-(D-phenylalanylamino)-1 ,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

  • Molecular FormulaC57H70N12O9S2
  • Average mass1131.371 Da
  • Monoisotopic mass1130.483032 Da
  • ChemSpider ID62964330

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4R,7S,10S,13R,16R,19R)-10-(4-Aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxo-2-propanyl]-16-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-7-isopropyl-6,9,12,15,18-pentaoxo-19-(D-phenylalanylamino)-1 ,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-carboxamid [German] [ACD/IUPAC Name]
(4R,7S,10S,13R,16R,19R)-10-(4-Aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxo-2-propanyl]-16-(4-hydroxybenzyl)-13-(1H-indol-3-ylmethyl)-7-isopropyl-6,9,12,15,18-pentaoxo-19-(D-phenylalanylamino)-1 ,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide [ACD/IUPAC Name]
(4R,7S,10S,13R,16R,19R)-10-(4-Aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxo-2-propanyl]-16-(4-hydroxybenzyl)-13-(1H-indol-3-ylméthyl)-7-isopropyl-6,9,12,15,18-pentaoxo-19-(D-phénylalanylamino)-1 ,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide [French] [ACD/IUPAC Name]
1H-Indole-3-propanamide, α-[[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-7-(1-methylethyl)-6,9,12 ,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-4-yl]carbonyl]amino]-, (αS)- [ACD/Index Name]
103222-11-3 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1540.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 247.4±3.0 kJ/mol
Flash Point: 885.7±34.3 °C
Index of Refraction: 1.699
Molar Refractivity: 310.8±0.4 cm3
#H bond acceptors: 21
#H bond donors: 16
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 3.47
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 401 Å2
Polarizability: 123.2±0.5 10-24cm3
Surface Tension: 81.8±5.0 dyne/cm
Molar Volume: 804.8±5.0 cm3

Click to predict properties on the Chemicalize site


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