ChemSpider 2D Image | N-Acetyl-N-methyl-L-valyl-(4R)-N,4-dimethyl-N-[(2R,6S,9S,16S,24S,27S)-6,16,27-triisobutyl-24-isopropyl-2,10,17,25-tetramethyl-5,8,12,15,18,23,26,29-octaoxohexacosahydro-1H,12H-dipyrrolo[2,1-i:2',1'-r]
[1,4,7,10,13,16,19,22]oxaheptaazacyclopentacosin-9-yl]prolinamide | C57H96N10O12

N-Acetyl-N-methyl-L-valyl-(4R)-N,4-dimethyl-N-[(2R,6S,9S,16S,24S,27S)-6,16,27-triisobutyl-24-isopropyl-2,10,17,25-tetramethyl-5,8,12,15,18,23,26,29-octaoxohexacosahydro-1H,12H-dipyrrolo[2,1-i:2',1'-r] [1,4,7,10,13,16,19,22]oxaheptaazacyclopentacosin-9-yl]prolinamide

  • Molecular FormulaC57H96N10O12
  • Average mass1113.432 Da
  • Monoisotopic mass1112.720947 Da
  • ChemSpider ID4572416
  • defined stereocentres - 9 of 12 defined stereocentres


More details:






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

N-Acetyl-N-methyl-L-valyl-(4R)-N,4-dimethyl-N-[(2R,6S,9S,16S,24S,27S)-6,16,27-triisobutyl-24-isopropyl-2,10,17,25-tetramethyl-5,8,12,15,18,23,26,29-octaoxohexacosahydro-1H,12H-dipyrrolo[2,1-i:2',1'-r] [1,4,7,10,13,16,19,22]oxaheptaazacyclopentacosin-9-yl]prolinamid [German] [ACD/IUPAC Name]
N-Acetyl-N-methyl-L-valyl-(4R)-N,4-dimethyl-N-[(2R,6S,9S,16S,24S,27S)-6,16,27-triisobutyl-24-isopropyl-2,10,17,25-tetramethyl-5,8,12,15,18,23,26,29-octaoxohexacosahydro-1H,12H-dipyrrolo[2,1-i:2',1'-r] [1,4,7,10,13,16,19,22]oxaheptaazacyclopentacosin-9-yl]prolinamide [ACD/IUPAC Name]
N-Acétyl-N-méthyl-L-valyl-(4R)-N,4-diméthyl-N-[(2R,6S,9S,16S,24S,27S)-6,16,27-triisobutyl-24-isopropyl-2,10,17,25-tétraméthyl-5,8,12,15,18,23,26,29-octaoxohexacosahydro-1H,12H-dipyrrolo[2,1-i:2',1'-r] [1,4,7,10,13,16,19,22]oxaheptaazacyclopentacosin-9-yl]prolinamide [French] [ACD/IUPAC Name]
Prolinamide, N-acetyl-N-methyl-L-valyl-N-[(2R,6S,9S,16S,24S,27S)-hexacosahydro-2,10,17,25-tetramethyl-24-(1-methylethyl)-6,16,27-tris(2-methylpropyl)-5,8,12,15,18,23,26,29-octaoxo-1H,12H-dipyrrolo[2,1 -i:2',1'-r][1,4,7,10,13,16,19,22]oxaheptaazacyclopentacosin-9-yl]-N,4-dimethyl-, (4R)- [ACD/Index Name]
26034-16-2 [RN]

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

NSC246122 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1245.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 186.5±3.0 kJ/mol
Flash Point: 707.1±34.3 °C
Index of Refraction: 1.562
Molar Refractivity: 298.6±0.4 cm3
#H bond acceptors: 22
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -0.74
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 34.96
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 34.96
Polar Surface Area: 256 Å2
Polarizability: 118.4±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 921.2±5.0 cm3

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