ChemSpider 2D Image | N-Ethyl-N-[(4-Methylpiperazin-1-Yl)carbonyl]-D-Phenylalanyl-N-[(1s,2s,4r)-4-(Butylcarbamoyl)-1-(Cyclohexylmethyl)-2-Hydroxy-5-Methylhexyl]-L-Norleucinamide | C42H70N6O5

N-Ethyl-N-[(4-Methylpiperazin-1-Yl)carbonyl]-D-Phenylalanyl-N-[(1s,2s,4r)-4-(Butylcarbamoyl)-1-(Cyclohexylmethyl)-2-Hydroxy-5-Methylhexyl]-L-Norleucinamide

  • Molecular FormulaC42H70N6O5
  • Average mass739.042 Da
  • Monoisotopic mass738.540771 Da
  • ChemSpider ID4593590

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,4S,5S)-5-{[(2S)-2-{(3R)-3-Benzyl-4-[(4-methyl-1-piperazinyl)carbonyl]-2-oxo-1-piperazinyl}hexanoyl]amino}-N-butyl-6-cyclohexyl-4-hydroxy-2-isopropylhexanamid [German] [ACD/IUPAC Name]
(2S,4S,5S)-5-{[(2S)-2-{(3R)-3-Benzyl-4-[(4-methyl-1-piperazinyl)carbonyl]-2-oxo-1-piperazinyl}hexanoyl]amino}-N-butyl-6-cyclohexyl-4-hydroxy-2-isopropylhexanamide [ACD/IUPAC Name]
(2S,4S,5S)-5-{[(2S)-2-{(3R)-3-Benzyl-4-[(4-méthyl-1-pipérazinyl)carbonyl]-2-oxo-1-pipérazinyl}hexanoyl]amino}-N-butyl-6-cyclohexyl-4-hydroxy-2-isopropylhexanamide [French] [ACD/IUPAC Name]
1-Piperazineacetamide, α-butyl-N-[(1S,2S,4S)-4-[(butylamino)carbonyl]-1-(cyclohexylmethyl)-2-hydroxy-5-methylhexyl]-4-[(4-methyl-1-piperazinyl)carbonyl]-2-oxo-3-(phenylmethyl)-, (αS,3R)- [ACD/Index Name]
N-Ethyl-N-[(4-Methylpiperazin-1-Yl)carbonyl]-D-Phenylalanyl-N-[(1s,2s,4r)-4-(Butylcarbamoyl)-1-(Cyclohexylmethyl)-2-Hydroxy-5-Methylhexyl]-L-Norleucinamide
(2S)-2-[(3R)-3-BENZYL-4-N-(4-METHYLPIPERAZIN-1-YL-CARBONYL)2-KETOPIPERAZIN-1-YL]-HEXANOIC ACID AMIDE OF (2R,4S,5S)-5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISO-PROPYLHEXANOYL N-(N-AMIDE)
A70
A70450
ODS-PSS-LYW-CHA-VAS-LYT

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

A-70450 [DBID]
AIDS122626 [DBID]
AIDS-122626 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 909.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.6±3.0 kJ/mol
Flash Point: 503.9±34.3 °C
Index of Refraction: 1.541
Molar Refractivity: 210.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 349.03
ACD/KOC (pH 5.5): 824.72
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 8781.59
ACD/KOC (pH 7.4): 20750.09
Polar Surface Area: 126 Å2
Polarizability: 83.3±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 668.8±3.0 cm3

Click to predict properties on the Chemicalize site


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