Found 1 result

Search term: NXHWDEQNHXTHJU-AYMWOJQISA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (2S,5R,11S,16S,19S)-2-Amino-19-{[(2S)-2-{[(2R)-2-amino-3-(1H-indol-2-yl)propanoyl]amino}hexanoyl]amino}-11,16-dibenzyl-1-(4-hydroxyphenyl)-5-methyl-3,6,9,12,15,18-hexaoxo-4,7,10,13,14,17-hexaazahenico san-21-oic acid | C53H65N11O11

(2S,5R,11S,16S,19S)-2-Amino-19-{[(2S)-2-{[(2R)-2-amino-3-(1H-indol-2-yl)propanoyl]amino}hexanoyl]amino}-11,16-dibenzyl-1-(4-hydroxyphenyl)-5-methyl-3,6,9,12,15,18-hexaoxo-4,7,10,13,14,17-hexaazahenico san-21-oic acid

  • Molecular FormulaC53H65N11O11
  • Average mass1032.150 Da
  • Monoisotopic mass1031.486450 Da
  • ChemSpider ID23278538

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,5R,11S,16S,19S)-2-Amino-19-{[(2S)-2-{[(2R)-2-amino-3-(1H-indol-2-yl)propanoyl]amino}hexanoyl]amino}-11,16-dibenzyl-1-(4-hydroxyphenyl)-5-methyl-3,6,9,12,15,18-hexaoxo-4,7,10,13,14,17-hexaazahenico san-21-oic acid [ACD/IUPAC Name]
(2S,5R,11S,16S,19S)-2-Amino-19-{[(2S)-2-{[(2R)-2-amino-3-(1H-indol-2-yl)propanoyl]amino}hexanoyl]amino}-11,16-dibenzyl-1-(4-hydroxyphenyl)-5-methyl-3,6,9,12,15,18-hexaoxo-4,7,10,13,14,17-hexaazahenico san-21-säure [German] [ACD/IUPAC Name]
(2S,5R,11S,16S,19S)-2-amino-19-{[(2S)-2-{[(2R)-2-amino-3-(1H-indol-2-yl)propanoyl]amino}hexanoyl]amino}-11,16-dibenzyl-1-(4-hydroxyphenyl)-5-methyl-3,6,9,12,15,18-hexaoxo-4,7,10,13,14,17-hexaazahenicosan-21-oic acid (non-preferred name)
Acide (2S,5R,11S,16S,19S)-2-amino-19-{[(2S)-2-{[(2R)-2-amino-3-(1H-indol-2-yl)propanoyl]amino}hexanoyl]amino}-11,16-dibenzyl-1-(4-hydroxyphényl)-5-méthyl-3,6,9,12,15,18-hexaoxo-4,7,10,13,14,17-hexaaza hénicosan-21-oïque [French] [ACD/IUPAC Name]
(3S)-3-[(2S)-2-[(2R)-2-amino-3-(1H-indol-2-yl)propanamido]hexanamido]-3-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanehydrazido]-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid
(3S)-3-[(2S)-2-[(2R)-2-amino-3-(1H-indol-2-yl)propanamido]hexanamido]-3-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanehydrazido]-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acidNA
CHEMBL407198

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1468.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 236.0±3.0 kJ/mol
Flash Point: 842.0±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 276.6±0.3 cm3
#H bond acceptors: 22
#H bond donors: 15
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: 4.70
ACD/LogD (pH 5.5): -2.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 358 Å2
Polarizability: 109.6±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 780.0±3.0 cm3

Click to predict properties on the Chemicalize site


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