ChemSpider 2D Image | (2s)-2-{[(2r,5s)-5-{[(2s,3s)-2-{[(2s,3r)-2-(Acetylamino)-3-Hydroxybutanoyl]amino}-3-Methylpentanoyl]amino}-2-Butyl-4-Oxononanoyl]amino}-N~1~-[(2s)-1-Amino-5-Carbamimidamido-1-Oxopentan-2-Yl]pentanediamide | C36H66N10O9

(2s)-2-{[(2r,5s)-5-{[(2s,3s)-2-{[(2s,3r)-2-(Acetylamino)-3-Hydroxybutanoyl]amino}-3-Methylpentanoyl]amino}-2-Butyl-4-Oxononanoyl]amino}-N1-[(2s)-1-Amino-5-Carbamimidamido-1-Oxopentan-2-Yl]pentanediamide

  • Molecular FormulaC36H66N10O9
  • Average mass782.971 Da
  • Monoisotopic mass782.501404 Da
  • ChemSpider ID35033983
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(2s)-2-{[(2r,5s)-5-{[(2s,3s)-2-{[(2s,3r)-2-(Acetylamino)-3-Hydroxybutanoyl]amino}-3-Methylpentanoyl]amino}-2-Butyl-4-Oxononanoyl]amino}-N1-[(2s)-1-Amino-5-Carbamimidamido-1-Oxopentan-2-Yl]pentanediamide
(2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-Acetamido-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-butyl-4-oxononanoyl]amino}-N1-[(2S)-1-amino-5-carbamimidamido-1-oxo-2-pentanyl]pentandiamid ( non-preferred name) [German] [ACD/IUPAC Name]
(2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-Acetamido-3-hydroxybutanoyl]amino}-3-methylpentanoyl]amino}-2-butyl-4-oxononanoyl]amino}-N1-[(2S)-1-amino-5-carbamimidamido-1-oxo-2-pentanyl]pentanediamide (non-preferred name) [ACD/IUPAC Name]
(2S)-2-{[(2R,5S)-5-{[(2S,3S)-2-{[(2S,3R)-2-Acétamido-3-hydroxybutanoyl]amino}-3-méthylpentanoyl]amino}-2-butyl-4-oxononanoyl]amino}-N1-[(2S)-1-amino-5-carbamimidamido-1-oxo-2-pentanyl]pentanediamide (non-preferred name) [French] [ACD/IUPAC Name]
L-Argininamide, N2-[(2R,5S)-5-[[(2S,3S)-2-[[(2S,3R)-2-(acetylamino)-3-hydroxy-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-2-butyl-1,4-dioxononyl]-L-glutaminyl- [ACD/Index Name]
KVI

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.590
Molar Refractivity: 201.0±0.5 cm3
#H bond acceptors: 19
#H bond donors: 14
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 3
ACD/LogP: -0.11
ACD/LogD (pH 5.5): -2.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 331 Å2
Polarizability: 79.7±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 595.9±7.0 cm3

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