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Search term: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nc(C)n(n1)-c1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | N~2~-{[1-(4-Chlorophenyl)-5-methyl-1H-1,2,4-triazol-3-yl]carbonyl}-N~5~-(diaminomethylene)-L-ornithyl-L-leucyl-L-isoleucyl-4-fluoro-L-phenylalaninamide | C37H51ClFN11O5

N2-{[1-(4-Chlorophenyl)-5-methyl-1H-1,2,4-triazol-3-yl]carbonyl}-N5-(diaminomethylene)-L-ornithyl-L-leucyl-L-isoleucyl-4-fluoro-L-phenylalaninamide

  • Molecular FormulaC37H51ClFN11O5
  • Average mass784.323 Da
  • Monoisotopic mass783.374695 Da
  • ChemSpider ID25057015

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

L-Phenylalaninamide, N2-[[1-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazol-3-yl]carbonyl]-N5-(diaminomethylene)-L-ornithyl-L-leucyl-L-isoleucyl-4-fluoro- [ACD/Index Name]
N2-{[1-(4-Chlorophenyl)-5-methyl-1H-1,2,4-triazol-3-yl]carbonyl}-N5-(diaminomethylene)-L-ornithyl-L-leucyl-L-isoleucyl-4-fluoro-L-phenylalaninamide [ACD/IUPAC Name]
N2-{[1-(4-Chlorophényl)-5-méthyl-1H-1,2,4-triazol-3-yl]carbonyl}-N5-(diaminométhylène)-L-ornithyl-L-leucyl-L-isoleucyl-4-fluoro-L-phénylalaninamide [French] [ACD/IUPAC Name]
N2-{[1-(4-Chlorophenyl)-5-Methyl-1h-1,2,4-Triazol-3-Yl]carbonyl}-N5-(Diaminomethylidene)-L-Ornithyl-L-Leucyl-L-Isoleucyl-4-Fluoro-L-Phenylalaninamide
N2-{[1-(4-Chlorphenyl)-5-methyl-1H-1,2,4-triazol-3-yl]carbonyl}-N5-(diaminomethylen)-L-ornithyl-L-leucyl-L-isoleucyl-4-fluor-L-phenylalaninamid [German] [ACD/IUPAC Name]
C35

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 204.3±0.5 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 4.28
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.38
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.16
Polar Surface Area: 255 Å2
Polarizability: 81.0±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 569.1±7.0 cm3

Click to predict properties on the Chemicalize site


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