ChemSpider 2D Image | (3S)-2-[N-(3,3-Dimethylbutanoyl)-L-isoleucyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(4-methoxyphenyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide | C31H42N4O7

(3S)-2-[N-(3,3-Dimethylbutanoyl)-L-isoleucyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(4-methoxyphenyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

  • Molecular FormulaC31H42N4O7
  • Average mass582.688 Da
  • Monoisotopic mass582.305359 Da
  • ChemSpider ID26611856

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S)-2-[N-(3,3-Dimethylbutanoyl)-L-isoleucyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(4-methoxyphenyl)-1,2,3,4-tetrahydro-3-isochinolincarboxamid [German] [ACD/IUPAC Name]
(3S)-2-[N-(3,3-Diméthylbutanoyl)-L-isoleucyl]-7-[2-(hydroxyamino)-2-oxoéthoxy]-N-(4-méthoxyphényl)-1,2,3,4-tétrahydro-3-isoquinoléinecarboxamide [French] [ACD/IUPAC Name]
(3S)-2-[N-(3,3-Dimethylbutanoyl)-L-isoleucyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(4-methoxyphenyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide [ACD/IUPAC Name]
3-Isoquinolinecarboxamide, 2-[(2S,3S)-2-[(3,3-dimethyl-1-oxobutyl)amino]-3-methyl-1-oxopentyl]-1,2,3,4-tetrahydro-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(4-methoxyphenyl)-, (3S)- [ACD/Index Name]
(3S)-2-[(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
1314556-93-8 [RN]
zyj-34c

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: 1.577
Molar Refractivity: 157.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.85
ACD/KOC (pH 5.5): 778.63
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 75.46
ACD/KOC (pH 7.4): 764.51
Polar Surface Area: 146 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 476.9±3.0 cm3

Click to predict properties on the Chemicalize site


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