Found 6 results

Search term: MF = 'C_{37}H_{61}N_{5}O_{9}'
ChemSpider 2D Image | (2S,3S)-4-[{(2S)-1-[(2S,4S)-4-Hydroxy-2-{[(2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]carbonyl}-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}(methyl)amino]-3-[(N-methyl-N-octanoyl-L-leucyl)amino]-4-oxo -2-butanyl acetate | C37H61N5O9

(2S,3S)-4-[{(2S)-1-[(2S,4S)-4-Hydroxy-2-{[(2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]carbonyl}-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}(methyl)amino]-3-[(N-methyl-N-octanoyl-L-leucyl)amino]-4-oxo -2-butanyl acetate

  • Molecular FormulaC37H61N5O9
  • Average mass719.908 Da
  • Monoisotopic mass719.446899 Da
  • ChemSpider ID23255955

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(2S,3S)-4-[{(2S)-1-[(2S,4S)-4-Hydroxy-2-{[(2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]carbonyl}-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}(methyl)amino]-3-[(N-methyl-N-octanoyl-L-leucyl)amino]-4-oxo -2-butanyl acetate [ACD/IUPAC Name]
(2S,3S)-4-[{(2S)-1-[(2S,4S)-4-Hydroxy-2-{[(2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]carbonyl}-1-pyrrolidinyl]-3-methyl-1-oxo-2-butanyl}(methyl)amino]-3-[(N-methyl-N-octanoyl-L-leucyl)amino]-4-oxo -2-butanyl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,3S)-4-[{(2S)-1-[(2S,4S)-4-hydroxy-2-{[(2S)-2-méthyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]carbonyl}-1-pyrrolidinyl]-3-méthyl-1-oxo-2-butanyl}(méthyl)amino]-3-[(N-méthyl-N-octanoyl-L-leucyl)a mino]-4-oxo-2-butanyle [French] [ACD/IUPAC Name]
Octanamide, N-[(1S)-1-[[[(1S,2S)-2-(acetyloxy)-1-[[[(1S)-1-[[(2S,4S)-2-[[(2S)-2,5-dihydro-2-methyl-5-oxo-1H-pyrrol-1-yl]carbonyl]-4-hydroxy-1-pyrrolidinyl]carbonyl]-2-methylpropyl]methylamino]carbonyl ]propyl]amino]carbonyl]-3-methylbutyl]-N-methyl- [ACD/Index Name]
Acetic acid (S)-2-({1-[(S)-(3S,5S)-4-hydroxy-2-((S)-2-methyl-5-oxo-2,5-dihydro-pyrrole-1-carbonyl)-pyrrolidine-1-carbonyl]-2-methyl-propyl}-methyl-carbamoyl)-1-methyl-2-[(S)-4-methyl-2-(methyl-octanoyl-amino)-pentanoylamino]-ethyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 890.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.0±6.0 kJ/mol
Flash Point: 492.5±34.3 °C
Index of Refraction: 1.528
Molar Refractivity: 190.3±0.3 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.20
ACD/KOC (pH 5.5): 831.27
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.20
ACD/KOC (pH 7.4): 831.26
Polar Surface Area: 174 Å2
Polarizability: 75.4±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 618.0±3.0 cm3

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