ChemSpider 2D Image | N-({(4R,7S,10S,13R,16R,19R)-10-(4-Aminobutyl)-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(N-{[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclodode can-1-yl]acetyl}-D-phenylalanyl)amino]-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)threonine | C65H90N14O19S2

N-({(4R,7S,10S,13R,16R,19R)-10-(4-Aminobutyl)-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(N-{[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclodode can-1-yl]acetyl}-D-phenylalanyl)amino]-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)threonine

  • Molecular FormulaC65H90N14O19S2
  • Average mass1435.623 Da
  • Monoisotopic mass1434.594849 Da
  • ChemSpider ID64854528

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

177943-88-3 [RN]
N-({(4R,7S,10S,13R,16R,19R)-10-(4-Aminobutyl)-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(N-{[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclodode can-1-yl]acetyl}-D-phenylalanyl)amino]-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)threonin [German] [ACD/IUPAC Name]
N-({(4R,7S,10S,13R,16R,19R)-10-(4-Aminobutyl)-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[(N-{[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclodode can-1-yl]acetyl}-D-phenylalanyl)amino]-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)threonine [ACD/IUPAC Name]
N-({(4R,7S,10S,13R,16R,19R)-10-(4-Aminobutyl)-16-(4-hydroxybenzyl)-7-[(1R)-1-hydroxyéthyl]-13-(1H-indol-3-ylméthyl)-6,9,12,15,18-pentaoxo-19-[(N-{2-[4,7,10-tris(carboxyméthyl)-1,4,7,10-tétraazacyclodo décan-1-yl]acétyl}-D-phénylalanyl)amino]-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl}carbonyl)thréonine [French] [ACD/IUPAC Name]
Threonine, N-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-1-oxo-3-phenyl-2-[[2-[4,7,10-tris (carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]propyl]amino]-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-4-yl]carbonyl]- [ACD/Index Name]

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

MRL3739G66 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1738.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 290.9±3.0 kJ/mol
Flash Point: 1005.5±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 368.3±0.4 cm3
#H bond acceptors: 33
#H bond donors: 18
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: 0.15
ACD/LogD (pH 5.5): -4.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 548 Å2
Polarizability: 146.0±0.5 10-24cm3
Surface Tension: 91.6±5.0 dyne/cm
Molar Volume: 965.3±5.0 cm3

Click to predict properties on the Chemicalize site


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