ChemSpider 2D Image | (5S)-4-[2-(Adamantan-1-yl)ethyl]-1-[(2S)-1-[(2S)-2-{[(6S)-2,3-dioxo-6-propyl-1-piperazinyl]methyl}-1-pyrrolidinyl]-3-(4-hydroxyphenyl)-2-propanyl]-5-(4-hydroxybenzyl)-2,3-piperazinedione | C44H59N5O6

(5S)-4-[2-(Adamantan-1-yl)ethyl]-1-[(2S)-1-[(2S)-2-{[(6S)-2,3-dioxo-6-propyl-1-piperazinyl]methyl}-1-pyrrolidinyl]-3-(4-hydroxyphenyl)-2-propanyl]-5-(4-hydroxybenzyl)-2,3-piperazinedione

  • Molecular FormulaC44H59N5O6
  • Average mass753.969 Da
  • Monoisotopic mass753.446533 Da
  • ChemSpider ID76826757

  • defined stereocentres - 4 of 8 defined stereocentres

More details:

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

(5S)-4-[2-(Adamantan-1-yl)ethyl]-1-[(2S)-1-[(2S)-2-{[(6S)-2,3-dioxo-6-propyl-1-piperazinyl]methyl}-1-pyrrolidinyl]-3-(4-hydroxyphenyl)-2-propanyl]-5-(4-hydroxybenzyl)-2,3-piperazindion [German] [ACD/IUPAC Name]
(5S)-4-[2-(Adamantan-1-yl)ethyl]-1-[(2S)-1-[(2S)-2-{[(6S)-2,3-dioxo-6-propyl-1-piperazinyl]methyl}-1-pyrrolidinyl]-3-(4-hydroxyphenyl)-2-propanyl]-5-(4-hydroxybenzyl)-2,3-piperazinedione [ACD/IUPAC Name]
(5S)-4-[2-(Adamantan-1-yl)éthyl]-1-[(2S)-1-[(2S)-2-{[(6S)-2,3-dioxo-6-propyl-1-pipérazinyl]méthyl}-1-pyrrolidinyl]-3-(4-hydroxyphényl)-2-propanyl]-5-(4-hydroxybenzyl)-2,3-pipérazinedione [French] [ACD/IUPAC Name]
2,3-Piperazinedione, 1-[(1S)-2-[(2S)-2-[[(6S)-2,3-dioxo-6-propyl-1-piperazinyl]methyl]-1-pyrrolidinyl]-1-[(4-hydroxyphenyl)methyl]ethyl]-5-[(4-hydroxyphenyl)methyl]-4-(2-tricyclo[3.3.1.13,7]dec-1-yl ethyl)-, (5S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.604
Molar Refractivity: 208.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 2.91
ACD/KOC (pH 5.5): 17.26
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 142.74
ACD/KOC (pH 7.4): 847.00
Polar Surface Area: 134 Å2
Polarizability: 82.8±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 607.4±3.0 cm3

Click to predict properties on the Chemicalize site


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