ChemSpider 2D Image | (2S)-2-({1-[(4-Acetylphenyl)sulfonyl]-L-prolyl}amino)-4-({N-methyl-N-[(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-L-isoleucyl}amino)butanoic acid | C40H50N6O9S

(2S)-2-({1-[(4-Acetylphenyl)sulfonyl]-L-prolyl}amino)-4-({N-methyl-N-[(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-L-isoleucyl}amino)butanoic acid

  • Molecular FormulaC40H50N6O9S
  • Average mass790.925 Da
  • Monoisotopic mass790.335999 Da
  • ChemSpider ID8138010

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2S)-2-({1-[(4-Acetylphenyl)sulfonyl]-L-prolyl}amino)-4-({N-methyl-N-[(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-L-isoleucyl}amino)butanoic acid [ACD/IUPAC Name]
(2S)-2-({1-[(4-Acetylphenyl)sulfonyl]-L-prolyl}amino)-4-({N-methyl-N-[(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-L-isoleucyl}amino)butansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-({1-[(4-acétylphényl)sulfonyl]-L-prolyl}amino)-4-({N-méthyl-N-[2-(4-{[(2-méthylphényl)carbamoyl]amino}phényl)acétyl]-L-isoleucyl}amino)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-[[[(2S)-1-[(4-acetylphenyl)sulfonyl]-2-pyrrolidinyl]carbonyl]amino]-4-[[(2S)-3-methyl-2-[methyl[2-[4-[[[(2-methylphenyl)amino]carbonyl]amino]phenyl]acetyl]amino]-1-oxopentyl]amino]-, (2S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 209.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 13.32
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 220 Å2
Polarizability: 83.0±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 600.2±3.0 cm3

Click to predict properties on the Chemicalize site


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