ChemSpider 2D Image | 2,2',2''-[10-(2-{[(2R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-16-(4-hydroxybenzyl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pent aoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]amino}-1-oxo-3-phenyl-2-propanyl]amino}-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetate | C65H87N14O19S2

2,2',2''-[10-(2-{[(2R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-16-(4-hydroxybenzyl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pent aoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]amino}-1-oxo-3-phenyl-2-propanyl]amino}-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetate

  • Molecular FormulaC65H87N14O19S2
  • Average mass1432.600 Da
  • Monoisotopic mass1431.572998 Da
  • ChemSpider ID34890779

  • Charge - Charge

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

2,2',2''-[10-(2-{[(2R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-16-(4-hydroxybenzyl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pent aoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]amino}-1-oxo-3-phenyl-2-propanyl]amino}-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1,4,7-triyl]triacetat [German] [ACD/IUPAC Name]
2,2',2''-[10-(2-{[(2R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-16-(4-hydroxybenzyl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pent aoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]amino}-1-oxo-3-phenyl-2-propanyl]amino}-2-oxoethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetate [ACD/IUPAC Name]
2,2',2''-[10-(2-{[(2R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-4-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-16-(4-hydroxybenzyl)-7-(1-hydroxyéthyl)-13-(1H-indol-3-ylméthyl)-6,9,12,15,18-pent aoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]amino}-1-oxo-3-phényl-2-propanyl]amino}-2-oxoéthyl)-1,4,7,10-tétraazacyclododécane-1,4,7-triyl]triacétate [French] [ACD/IUPAC Name]
L-Threonine, N-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-7-(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(ca rboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetyl]amino]propyl]amino]-1,2-dithia-5,8,11,14,17-pentaazacycloeicos-4-yl]carbonyl]-, ion(3-) [ACD/Index Name]
CHEMBL430066

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

Density:
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:
Molar Refractivity:
#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: 557 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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