ChemSpider 2D Image | n-[2(r)-hydroxy-1(s)-indanyl]-5-[(2(s)-tertiary butylaminocarbonyl)-4(benzo[1,3]dioxol-5-ylmethyl)-piperazino]-4(s)-hydroxy-2(r)-phenylmethylpentanamide | C38H48N4O6

n-[2(r)-hydroxy-1(s)-indanyl]-5-[(2(s)-tertiary butylaminocarbonyl)-4(benzo[1,3]dioxol-5-ylmethyl)-piperazino]-4(s)-hydroxy-2(r)-phenylmethylpentanamide

  • Molecular FormulaC38H48N4O6
  • Average mass656.811 Da
  • Monoisotopic mass656.357361 Da
  • ChemSpider ID4593049
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2S)-4-(1,3-Benzodioxol-5-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-(2-methyl-2-propanyl)-2-piperazincarboxamid [German] [ACD/IUPAC Name]
(2S)-4-(1,3-Benzodioxol-5-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-(2-methyl-2-propanyl)-2-piperazinecarboxamide (non-preferred nam e) [ACD/IUPAC Name]
(2S)-4-(1,3-Benzodioxol-5-ylméthyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]amino}-5-oxopentyl]-N-(2-méthyl-2-propanyl)-2-pipérazinecarboxamide (non-preferred nam e) [French] [ACD/IUPAC Name]
n-[2(r)-hydroxy-1(s)-indanyl]-5-[(2(s)-tertiary butylaminocarbonyl)-4(benzo[1,3]dioxol-5-ylmethyl)-piperazino]-4(s)-hydroxy-2(r)-phenylmethylpentanamide
(S)-4-Benzo[1,3]dioxol-5-ylmethyl-1-[(2S,4S)-2-hydroxy-4-((1S,2R)-2-hydroxy-indan-1-ylcarbamoyl)-5-phenyl-hexyl]-piperazine-2-carboxylic acid, tert-butylamide
ANALOGUE OF INDINAVIR DRUG
XN3

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

AIDS180037 [DBID]
AIDS-180037 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 912.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.0±3.0 kJ/mol
Flash Point: 505.6±34.3 °C
Index of Refraction: 1.649
Molar Refractivity: 184.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 140.56
ACD/KOC (pH 5.5): 933.70
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 333.58
ACD/KOC (pH 7.4): 2215.77
Polar Surface Area: 124 Å2
Polarizability: 73.1±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 506.2±5.0 cm3

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