ChemSpider 2D Image | (S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-((S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE | C29H45BrN10O5S

(S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-((S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE

  • Molecular FormulaC29H45BrN10O5S
  • Average mass725.701 Da
  • Monoisotopic mass724.247864 Da
  • ChemSpider ID5257021
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(S)-2-(3-((R)-1-(4-BROMOPHENYL)ETHYL)UREIDO)-N-((S)-1-((S)-5-GUANIDINO-1-OXO-1-(THIAZOL-2-YL)PENTAN-2-YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE
L-Valinamide, N5-(aminocarbonyl)-N2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]carbonyl]-L-ornithyl-N-[(1S)-4-[(diaminomethyl)amino]-1-(2-thiazolylcarbonyl)butyl]- [ACD/Index Name]
N2-{[(1R)-1-(4-Bromophenyl)ethyl]carbamoyl}-N5-carbamoyl-N-[(2S)-1-{[(2S)-5-[(diaminomethyl)amino]-1-oxo-1-(1,3-thiazol-2-yl)-2-pentanyl]amino}-3-methyl-1-oxo-2-butanyl]-L-ornithinamide [ACD/IUPAC Name]
N2-{[(1R)-1-(4-Bromophényl)éthyl]carbamoyl}-N5-carbamoyl-N-[(2S)-1-{[(2S)-5-[(diaminométhyl)amino]-1-oxo-1-(1,3-thiazol-2-yl)-2-pentanyl]amino}-3-méthyl-1-oxo-2-butanyl]-L-ornithinamide [French] [ACD/IUPAC Name]
N2-{[(1R)-1-(4-Bromphenyl)ethyl]carbamoyl}-N5-carbamoyl-N-[(2S)-1-{[(2S)-5-[(diaminomethyl)amino]-1-oxo-1-(1,3-thiazol-2-yl)-2-pentanyl]amino}-3-methyl-1-oxo-2-butanyl]-L-ornithinamid [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.593
Molar Refractivity: 180.4±0.3 cm3
#H bond acceptors: 15
#H bond donors: 12
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 1.73
ACD/LogD (pH 5.5): -3.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 277 Å2
Polarizability: 71.5±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 532.7±3.0 cm3

Click to predict properties on the Chemicalize site






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