ChemSpider 2D Image | 4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID | C30H31N5O5S

4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID

  • Molecular FormulaC30H31N5O5S
  • Average mass573.663 Da
  • Monoisotopic mass573.204590 Da
  • ChemSpider ID4450139

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-3-{[(2S)-6-{[4-(2-Chinoxalinylamino)benzoyl]amino}-2-(2-thienyl)hexanoyl]amino}-4-oxopentansäure [German] [ACD/IUPAC Name]
(3S)-4-Oxo-3-{[(2S)-6-{[4-(2-quinoxalinylamino)benzoyl]amino}-2-(2-thienyl)hexanoyl]amino}pentanoic acid [ACD/IUPAC Name]
4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID
Acide (3S)-4-oxo-3-{[(2S)-6-{[4-(2-quinoxalinylamino)benzoyl]amino}-2-(2-thiényl)hexanoyl]amino}pentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 4-oxo-3-[[(2S)-1-oxo-6-[[4-(2-quinoxalinylamino)benzoyl]amino]-2-(2-thienyl)hexyl]amino]-, (3S)- [ACD/Index Name]
BTH

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

Density: 1.3±0.1 g/cm3
Boiling Point: 894.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.3±3.0 kJ/mol
Flash Point: 494.9±34.3 °C
Index of Refraction: 1.653
Molar Refractivity: 157.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 9.94
ACD/KOC (pH 5.5): 75.58
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.28
Polar Surface Area: 179 Å2
Polarizability: 62.5±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 430.4±3.0 cm3

Click to predict properties on the Chemicalize site


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