ChemSpider 2D Image | N-Acetyl-N-methyl-L-valyl-(4R)-N,4-dimethyl-N-{(2R,6S,9S,10R,16R,18aS,24R,27S,29aR)-6,16,27-tri[(2S)-2-butanyl]-24-isopropyl-2,10,17,25-tetramethyl-5,8,12,15,18,23,26,29-octaoxohexacosahydro-1H,12H-di
pyrrolo[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,10R,16R,18aS,24R,27S,29aR)-6,16,27-tri[(2S)-2-butanyl]-24-isopropyl-2,10,17,25-tetramethyl-5,8,12,15,18,23,26,29-octaoxohexacosahydro-1H,12H-di pyrrolo[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 ID21249414
  • defined stereocentres - 11 of 15 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,10R,16R,18aS,24R,27S,29aR)-6,16,27-tri[(2S)-2-butanyl]-24-isopropyl-2,10,17,25-tetramethyl-5,8,12,15,18,23,26,29-octaoxohexacosahydro-1H,12H-di pyrrolo[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,10R,16R,18aS,24R,27S,29aR)-6,16,27-tri[(2S)-2-butanyl]-24-isopropyl-2,10,17,25-tetramethyl-5,8,12,15,18,23,26,29-octaoxohexacosahydro-1H,12H-di pyrrolo[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,10R,16R,18aS,24R,27S,29aR)-6,16,27-tri[(2S)-2-butanyl]-24-isopropyl-2,10,17,25-tétraméthyl-5,8,12,15,18,23,26,29-octaoxohexacosahydro-1H,12H-di pyrrolo[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,10R,16R,18aS,24R,27S,29aR)-hexacosahydro-2,10,17,25-tetramethyl-24-(1-methylethyl)-6,16,27-tris[(1S)-1-methylpropyl]-5,8,12,15,18,23,26,29-octaoxo-1 H,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]
(4R)-N-[(3R,6S,9R,11R,15S,18S,19R,25R,28S)-3-ISOPROPYL-4,11,19,26-TETRAMETHYL-2,5,8,14,17,21,24,27-OCTAOXO-6,15,25-TRIS(SEC-BUTYL)-20-OXA-1,4,7,13,16,23,26-HEPTAAZATRICYCLO[26.3.0.0?,–]HENTRIACONTAN-18-YL]-N,4-DIMETHYL-1-[(2S)-3-METHYL-2-(N-METHYLACETAMIDO)BUTANOYL]PYRROLIDINE-2-CARBOXAMIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1245.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 186.4±3.0 kJ/mol
Flash Point: 706.8±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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