ChemSpider 2D Image | 4-Amino-N-[(4S,8S,9S,16S)-1-(4-amino-2-methyl-5-pyrimidinyl)-4-[(2S)-2-butanyl]-9-(cyclohexylmethyl)-8-hydroxy-3,6,11,15-tetraoxo-17-phenyl-2,5,10,14-tetraazaheptadecan-16-yl]-1-piperidinecarboxamide 
(non-preferred name) | C41H64N10O6

4-Amino-N-[(4S,8S,9S,16S)-1-(4-amino-2-methyl-5-pyrimidinyl)-4-[(2S)-2-butanyl]-9-(cyclohexylmethyl)-8-hydroxy-3,6,11,15-tetraoxo-17-phenyl-2,5,10,14-tetraazaheptadecan-16-yl]-1-piperidinecarboxamide (non-preferred name)

  • Molecular FormulaC41H64N10O6
  • Average mass793.010 Da
  • Monoisotopic mass792.501038 Da
  • ChemSpider ID8008746
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

4-Amino-N-[(4S,8S,9S,16S)-1-(4-amino-2-methyl-5-pyrimidinyl)-4-[(2S)-2-butanyl]-9-(cyclohexylmethyl)-8-hydroxy-3,6,11,15-tetraoxo-17-phenyl-2,5,10,14-tetraazaheptadecan-16-yl]-1-piperidincarboxamid (n on-preferred name) [German] [ACD/IUPAC Name]
4-Amino-N-[(4S,8S,9S,16S)-1-(4-amino-2-methyl-5-pyrimidinyl)-4-[(2S)-2-butanyl]-9-(cyclohexylmethyl)-8-hydroxy-3,6,11,15-tetraoxo-17-phenyl-2,5,10,14-tetraazaheptadecan-16-yl]-1-piperidinecarboxamide (non-preferred name) [ACD/IUPAC Name]
4-Amino-N-[(4S,8S,9S,16S)-1-(4-amino-2-méthyl-5-pyrimidinyl)-4-[(2S)-2-butanyl]-9-(cyclohexylméthyl)-8-hydroxy-3,6,11,15-tétraoxo-17-phényl-2,5,10,14-tétraazaheptadécan-16-yl]-1-pipéridinecarboxamide (non-preferred name) [French] [ACD/IUPAC Name]
0GQ
4-Amino-N-{(1r,8r,9r,13r)-16-(4-Amino-2-Methylpyrimidin-5-Yl)-1-Benzyl-8-(Cyclohexylmethyl)-9-Hydroxy-13-[(1s)-1-Methylpropyl]-2,6,11,14-Tetraoxo-3,7,12,15-Tetraazahexadec-1-Yl}piperidine-1-Carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1151.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 178.1±3.0 kJ/mol
Flash Point: 650.4±34.3 °C
Index of Refraction: 1.575
Molar Refractivity: 217.5±0.3 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 1.57
ACD/LogD (pH 5.5): -2.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 247 Å2
Polarizability: 86.2±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 657.8±3.0 cm3

Click to predict properties on the Chemicalize site






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