ChemSpider 2D Image | N-Acetyl-L-valyl-N-[(3S,4S)-1-{[(2S)-1-{[(2S,3S)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]amino}-1-oxo-2-propanyl]amino}-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-valinamide | C31H57N5O9

N-Acetyl-L-valyl-N-[(3S,4S)-1-{[(2S)-1-{[(2S,3S)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]amino}-1-oxo-2-propanyl]amino}-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-valinamide

  • Molecular FormulaC31H57N5O9
  • Average mass643.812 Da
  • Monoisotopic mass643.415649 Da
  • ChemSpider ID4587257
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

L-Valinamide, N-acetyl-L-valyl-N-[(1S,2S)-4-[[(1S)-2-[[(1S)-1-[(1S)-2-carboxy-1-hydroxyethyl]-3-methylbutyl]amino]-1-methyl-2-oxoethyl]amino]-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]- [ACD/Index Name]
N-Acetyl-L-valyl-N-[(3S,4S)-1-{[(2S)-1-{[(2S,3S)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]amino}-1-oxo-2-propanyl]amino}-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-valinamid [German] [ACD/IUPAC Name]
N-Acetyl-L-valyl-N-[(3S,4S)-1-{[(2S)-1-{[(2S,3S)-1-carboxy-2-hydroxy-5-methyl-3-hexanyl]amino}-1-oxo-2-propanyl]amino}-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-valinamide [ACD/IUPAC Name]
N-Acétyl-L-valyl-N-[(3S,4S)-1-{[(2S)-1-{[(2S,3S)-1-carboxy-2-hydroxy-5-méthyl-3-hexanyl]amino}-1-oxo-2-propanyl]amino}-3-hydroxy-6-méthyl-1-oxo-4-heptanyl]-L-valinamide [French] [ACD/IUPAC Name]
(3S,4S)-4-((S)-2-((3S,4S)-4-((S)-2-((S)-2-acetamido-3-methylbutanamido)-3-methylbutanamido)-3-hydroxy-6-methylheptanamido)propanamido)-3-hydroxy-6-methylheptanoic acid
(3S,4S)-4-((S)-2-{(3S,4S)-4-[(S)-2-((S)-2-Acetylamino-3-methyl-butyrylamino)-3-methyl-butyrylamino]-3-hydroxy-6-methyl-heptanoylamino}-propionylamino)-3-hydroxy-6-methyl-heptanoic acid
(3S,4S)-4-[(2S)-2-[(3S,4S)-4-[(2S)-2-[(2S)-2-ACETAMIDO-3-METHYLBUTANAMIDO]-3-METHYLBUTANAMIDO]-3-HYDROXY-6-METHYLHEPTANAMIDO]PROPANAMIDO]-3-HYDROXY-6-METHYLHEPTANOIC ACID
(3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoic acid
(3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-6-methyl-heptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methyl-heptanoic acid
[11076-29-2]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS080613 [DBID]
AIDS-080613 [DBID]
CCRIS 4693 [DBID]
CCRIS 8681 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Enzymes Tocris Bioscience 5852
      High affinity aspartic protease inhibitor. Inhibits HIV-1 protease (Ki = 20 nM at pH 4.7) and HIV-2 protease (Ki = 5 nM at pH 4.7). Antiviral. Tocris Bioscience 5852
      High affinity aspartic protease inhibitor; inhibits HIV-1/2 proteinases Tocris Bioscience 5852
      Other Proteases Tocris Bioscience 5852
      Proteases Tocris Bioscience 5852

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

Density: 1.1±0.1 g/cm3
Boiling Point: 992.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.1±6.0 kJ/mol
Flash Point: 554.2±34.3 °C
Index of Refraction: 1.508
Molar Refractivity: 168.0±0.3 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 0.75
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.08
ACD/LogD (pH 7.4): -2.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 223 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 563.7±3.0 cm3

Click to predict properties on the Chemicalize site





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