ChemSpider 2D Image | (2S,5S,17S,20S,21R)-21-Amino-5-(4-benzoylbenzyl)-2-[4-(5-hexynoylamino)butyl]-20-hydroxy-17-(2-naphthylmethyl)-4,7,16,19-tetraoxo-22-phenyl-9,12-dioxa-3,6,15,18-tetraazadocosan-1-amide (non-preferred 
name) | C57H67N7O10

(2S,5S,17S,20S,21R)-21-Amino-5-(4-benzoylbenzyl)-2-[4-(5-hexynoylamino)butyl]-20-hydroxy-17-(2-naphthylmethyl)-4,7,16,19-tetraoxo-22-phenyl-9,12-dioxa-3,6,15,18-tetraazadocosan-1-amide (non-preferred name)

  • Molecular FormulaC57H67N7O10
  • Average mass1010.183 Da
  • Monoisotopic mass1009.494934 Da
  • ChemSpider ID26326590
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2S,5S,17S,20S,21R)-21-Amino-5-(4-benzoylbenzyl)-2-[4-(5-hexynoylamino)butyl]-20-hydroxy-17-(2-naphthylmethyl)-4,7,16,19-tetraoxo-22-phenyl-9,12-dioxa-3,6,15,18-tetraazadocosan-1-amid (non-preferred n ame) [German] [ACD/IUPAC Name]
(2S,5S,17S,20S,21R)-21-Amino-5-(4-benzoylbenzyl)-2-[4-(5-hexynoylamino)butyl]-20-hydroxy-17-(2-naphthylmethyl)-4,7,16,19-tetraoxo-22-phenyl-9,12-dioxa-3,6,15,18-tetraazadocosan-1-amide (non-preferred name) [ACD/IUPAC Name]
(2S,5S,17S,20S,21R)-21-Amino-5-(4-benzoylbenzyl)-2-[4-(5-hexynoylamino)butyl]-20-hydroxy-17-(2-naphtylméthyl)-4,7,16,19-tétraoxo-22-phényl-9,12-dioxa-3,6,15,18-tétraazadocosan-1-amide (non-preferred n ame) [French] [ACD/IUPAC Name]
L-Lysinamide, N-[(11S,14S,15R)-15-amino-14-hydroxy-11-(2-naphthalenylmethyl)-1,10,13-trioxo-16-phenyl-3,6-dioxa-9,12-diazahexadec-1-yl]-4-benzoyl-L-phenylalanyl-N6-(1-oxo-5-hexyn-1-yl)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 1305.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 205.4±3.0 kJ/mol
Flash Point: 743.6±34.3 °C
Index of Refraction: 1.605
Molar Refractivity: 280.7±0.3 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 33
#Rule of 5 Violations: 4
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 49.80
ACD/KOC (pH 5.5): 259.45
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 668.43
ACD/KOC (pH 7.4): 3482.45
Polar Surface Area: 270 Å2
Polarizability: 111.3±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 815.1±3.0 cm3

Click to predict properties on the Chemicalize site






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