ChemSpider 2D Image | (2S)-2-({[(1R)-1-[(4S)-2-Amino-3,4,5,6-tetrahydropyrimidin-1-ium-4-yl]-2-{[(2R)-4-methyl-1-oxo-1-{[(2S)-1-oxo-3-phenyl-2-propanyl]amino}-2-pentanyl]amino}-2-oxoethyl]carbamoyl}amino)-3-phenylpropanoat e | C31H41N7O6

(2S)-2-({[(1R)-1-[(4S)-2-Amino-3,4,5,6-tetrahydropyrimidin-1-ium-4-yl]-2-{[(2R)-4-methyl-1-oxo-1-{[(2S)-1-oxo-3-phenyl-2-propanyl]amino}-2-pentanyl]amino}-2-oxoethyl]carbamoyl}amino)-3-phenylpropanoat e

  • Molecular FormulaC31H41N7O6
  • Average mass607.701 Da
  • Monoisotopic mass607.311829 Da
  • ChemSpider ID5422603

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S)-2-({[(1R)-1-[(4S)-2-Amino-3,4,5,6-tetrahydropyrimidin-1-ium-4-yl]-2-{[(2R)-4-methyl-1-oxo-1-{[(2S)-1-oxo-3-phenyl-2-propanyl]amino}-2-pentanyl]amino}-2-oxoethyl]carbamoyl}amino)-3-phenylpropanoat [German] [ACD/IUPAC Name]
(2S)-2-({[(1R)-1-[(4S)-2-Amino-3,4,5,6-tetrahydropyrimidin-1-ium-4-yl]-2-{[(2R)-4-methyl-1-oxo-1-{[(2S)-1-oxo-3-phenyl-2-propanyl]amino}-2-pentanyl]amino}-2-oxoethyl]carbamoyl}amino)-3-phenylpropanoat e [ACD/IUPAC Name]
(2S)-2-({[(1R)-1-[(4S)-2-Amino-3,4,5,6-tétrahydropyrimidin-1-ium-4-yl]-2-{[(2R)-4-méthyl-1-oxo-1-{[(2S)-1-oxo-3-phényl-2-propanyl]amino}-2-pentanyl]amino}-2-oxoéthyl]carbamoyl}amino)-3-phénylpropanoat e [French] [ACD/IUPAC Name]
L-Phenylalanine, N-[[[(1R)-1-[(4S)-2-amino-3,4,5,6-tetrahydro-4-pyrimidiniumyl]-2-[[(1R)-1-[[[(1S)-1-formyl-2-phenylethyl]amino]carbonyl]-3-methylbutyl]amino]-2-oxoethyl]amino]carbonyl]-, inner salt [ACD/Index Name]

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

ZINC03947584 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 2.59
ACD/LogD (pH 5.5): -1.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 209 Å2
Polarizability:
Surface Tension:
Molar Volume:

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