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Search term: MLWGQBSRGOGMDI-FPOVYNMLSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 1-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl}-L-prolyl-L-phenylalanyl-N-[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-{[(2S)-3-methyl-1-{[(1-oxidopyridin-2-yl)methyl]amino}-1-oxopentan-2-yl]carbamoyl}nonan-4-yl]-Nalpha-methyl-L-histidinamide | C50H76N10O11

1-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl}-L-prolyl-L-phenylalanyl-N-[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-{[(2S)-3-methyl-1-{[(1-oxidopyridin-2-yl)methyl]amino}-1-oxopentan-2-yl]carbamoyl}nonan-4-yl]-Nα-methyl-L-histidinamide

  • Molecular FormulaC50H76N10O11
  • Average mass993.199 Da
  • Monoisotopic mass992.569519 Da
  • ChemSpider ID23158421

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

1-{[1,3-Dihydroxy-2-(hydroxymethyl)-2-propanyl]carbamoyl}-L-prolyl-L-phenylalanyl-N-[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-{[(2S)-3-methyl-1-{[(1-oxido-2-pyridinyl)methyl]amino}-1-oxo-2-pentanyl]carbamo ;yl}-4-nonanyl]-Nα-methyl-L-histidinamid [German] [ACD/IUPAC Name]
1-{[1,3-Dihydroxy-2-(hydroxymethyl)-2-propanyl]carbamoyl}-L-prolyl-L-phenylalanyl-N-[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-{[(2S)-3-methyl-1-{[(1-oxido-2-pyridinyl)methyl]amino}-1-oxo-2-pentanyl]carbamo ;yl}-4-nonanyl]-Nα-methyl-L-histidinamide [ACD/IUPAC Name]
1-{[1,3-Dihydroxy-2-(hydroxyméthyl)-2-propanyl]carbamoyl}-L-prolyl-L-phénylalanyl-N-[(4S,5S,7S)-5-hydroxy-2,8-diméthyl-7-{[(2S)-3-méthyl-1-oxo-1-{[(1-oxydo-2-pyridinyl)méthyl]amino}-2-pentanyl]carbamo ;yl}-4-nonanyl]-Nα-méthyl-L-histidinamide [French] [ACD/IUPAC Name]
1-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl}-L-prolyl-L-phenylalanyl-N-[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-{[(2S)-3-methyl-1-{[(1-oxidopyridin-2-yl)methyl]amino}-1-oxopentan-2-yl]carbamoyl}nonan-4-yl]-Nα-methyl-L-histidinamide
L-Histidinamide, 1-[[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]carbonyl]-L-prolyl-L-phenylalanyl-N-[(1S,2S,4S)-2-hydroxy-5-methyl-4-[[[(1S)-2-methyl-1-[[[(1-oxido-2-pyridinyl)methyl]amino]carbonyl] ;butyl]amino]carbonyl]-1-(2-methylpropyl)hexyl]-Nα-methyl- [ACD/Index Name]
L-histidinamide, 1-[[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]carbonyl]-L-prolyl-L-phenylalanyl-N-[(1S,2S,4S)-2-hydroxy-5-methyl-4-[[[(1S)-2-methyl-1-[[[(1-oxido-2-pyridinyl)methyl]amino]carbonyl]butyl]amino]carbonyl]-1-(2-methylpropyl)hexyl]-Nα-methyl-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL264524/
N-(2-Hydroxy-1,1-bis-hydroxymethyl-ethyl)-formamide 2-(1-{3-hydroxy-4-[2-(1H-5-imidazolyl)-1-methyl(2-phenyl-1-tetrahydro-1H-2-pyrrolylcarboxamidoethyl)carboxamidoethylcarboxamido]-1-isopropyl-6-methylheptylcarboxamido}-2-methylbutylcarboxamidomethyl)-1-pyridiniumolate
Pyrrolidine-1,2-dicarboxylic acid 1-ethylamide 2-[(1-{[1-(2-hydroxy-1-isobutyl-5-methyl-4-{2-methyl-1-[(N-oxy-pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-hexylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-methyl-carbamoyl}-2-phenyl-(2-(-2-hydroxymethyl-propane-1,3-diol))-amide](U-77,436)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1356.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 214.7±3.0 kJ/mol
Flash Point: 774.1±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 264.7±0.5 cm3
#H bond acceptors: 21
#H bond donors: 10
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 3
ACD/LogP: -0.68
ACD/LogD (pH 5.5): -1.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.52
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.46
Polar Surface Area: 304 Å2
Polarizability: 104.9±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 754.6±7.0 cm3

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