ChemSpider 2D Image | N~2~-{[(1R)-1-(4-Bromophenyl)ethyl]carbamoyl}-L-asparaginyl-N-[(1S,2S)-5-[(diaminomethylene)amino]-1-(2,3-dihydro-1,3-thiazol-2-yl)-1-hydroxy-2-pentanyl]-L-valinamide | C27H42BrN9O5S

N2-{[(1R)-1-(4-Bromophenyl)ethyl]carbamoyl}-L-asparaginyl-N-[(1S,2S)-5-[(diaminomethylene)amino]-1-(2,3-dihydro-1,3-thiazol-2-yl)-1-hydroxy-2-pentanyl]-L-valinamide

  • Molecular FormulaC27H42BrN9O5S
  • Average mass684.649 Da
  • Monoisotopic mass683.221313 Da
  • ChemSpider ID5257039
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

L-Valinamide, N2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]carbonyl]-L-asparaginyl-N-[(1S)-4-[(diaminomethylene)amino]-1-[(S)-(2,3-dihydro-2-thiazolyl)hydroxymethyl]butyl]- [ACD/Index Name]
N2-{[(1R)-1-(4-Bromophenyl)ethyl]carbamoyl}-L-asparaginyl-N-[(1S,2S)-5-[(diaminomethylene)amino]-1-(2,3-dihydro-1,3-thiazol-2-yl)-1-hydroxy-2-pentanyl]-L-valinamide [ACD/IUPAC Name]
N2-{[(1R)-1-(4-Bromophényl)éthyl]carbamoyl}-L-asparaginyl-N-[(1S,2S)-5-[(diaminométhylène)amino]-1-(2,3-dihydro-1,3-thiazol-2-yl)-1-hydroxy-2-pentanyl]-L-valinamide [French] [ACD/IUPAC Name]
N2-{[(1R)-1-(4-Bromphenyl)ethyl]carbamoyl}-L-asparaginyl-N-[(1S,2S)-5-[(diaminomethylen)amino]-1-(2,3-dihydro-1,3-thiazol-2-yl)-1-hydroxy-2-pentanyl]-L-valinamid [German] [ACD/IUPAC Name]
BUK
N-((R)-1-(4-BROMOPHENYL)ETHYL)UREA-ASN-VAL-ARG-α-KETOTHIAZOLE
N2-({[(1R)-1-(4-BROMOPHENYL)ETHYL]AMINO}CARBONYL)ASPARAGINYL-N1-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[2,3-DIHYDRO-1,3-THIAZOL-2-YL(HYDROXY)METHYL]BUTYL}VALINAMIDE

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.676
Molar Refractivity: 165.0±0.5 cm3
#H bond acceptors: 14
#H bond donors: 12
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -1.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 264 Å2
Polarizability: 65.4±0.5 10-24cm3
Surface Tension: 61.0±7.0 dyne/cm
Molar Volume: 438.7±7.0 cm3

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