ChemSpider 2D Image | (2S)-4-(1-Benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-(2-methyl-2-propanyl)-2-piperazinecarboxamide | C39H48N4O5

(2S)-4-(1-Benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-(2-methyl-2-propanyl)-2-piperazinecarboxamide

  • Molecular FormulaC39H48N4O5
  • Average mass652.822 Da
  • Monoisotopic mass652.362488 Da
  • ChemSpider ID4589714

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2S)-4-(1-Benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(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-Benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-(2-methyl-2-propanyl)-2-piperazinecarboxamide [ACD/IUPAC Name]
(2S)-4-(1-Benzofuran-2-ylméthyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(2R)-2-hydroxy-2,3-dihydro-1H-indén-1-yl]amino}-5-oxopentyl]-N-(2-méthyl-2-propanyl)-2-pipérazinecarboxamide [French] [ACD/IUPAC Name]
(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide (non-preferred name)
(2S)-4-(1-BENZOFURAN-2-YLMETHYL)-1-[(2S,4R)-4-BENZYL-2-HYDROXY-4-{[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]CARBAMOYL}BUTYL]-N-TERT-BUTYLPIPERAZINE-2-CARBOXAMIDE
(S)-4-Benzofuran-2-ylmethyl-1-[(2S,4R)-2-hydroxy-4-((R)-(R)-2-hydroxy-indan-1-ylcarbamoyl)-5-phenyl-pentyl]-piperazine-2-carboxylic acid tert-butylamide
216863-66-0 [RN]
CHEMBL151663
D-erythro-Pentonamide, 5-((2S)-4-(2-benzofuranylmethyl)-2-(((1,1-dimethylethyl)amino)carbonyl)-1-piperazinyl)-2,3,5-trideoxy-N-((1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl)-2-(phenylmethyl)-
MK 944a
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L 756423 [DBID]
L-756423 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 895.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.4±3.0 kJ/mol
Flash Point: 495.5±34.3 °C
Index of Refraction: 1.655
Molar Refractivity: 188.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 794.02
ACD/KOC (pH 5.5): 3437.88
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1512.93
ACD/KOC (pH 7.4): 6550.56
Polar Surface Area: 118 Å2
Polarizability: 74.7±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 513.1±5.0 cm3

Click to predict properties on the Chemicalize site


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