ChemSpider 2D Image | 2-[(4-{2-Acetylamino-2-[4-(1-carboxy-3-methylsulfanyl-propylcarbamoyl)-butylcarbamoyl]-ethyl}-2-ethyl-phenyl)-oxalyl-amino]-benzoic acid | C32H40N4O10S

2-[(4-{2-Acetylamino-2-[4-(1-carboxy-3-methylsulfanyl-propylcarbamoyl)-butylcarbamoyl]-ethyl}-2-ethyl-phenyl)-oxalyl-amino]-benzoic acid

  • Molecular FormulaC32H40N4O10S
  • Average mass672.746 Da
  • Monoisotopic mass672.246521 Da
  • ChemSpider ID394559

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-[(4-{(2S)-2-Acetamido-3-[(5-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]amino}-5-oxopentyl)amino]-3-oxopropyl}-2-ethylphenyl)(carboxycarbonyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(4-{(2S)-2-Acetamido-3-[(5-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]amino}-5-oxopentyl)amino]-3-oxopropyl}-2-ethylphenyl)(carboxycarbonyl)amino]benzoic acid [ACD/IUPAC Name]
2-[(4-{2-Acetylamino-2-[4-(1-carboxy-3-methylsulfanyl-propylcarbamoyl)-butylcarbamoyl]-ethyl}-2-ethyl-phenyl)-oxalyl-amino]-benzoic acid
Acide 2-[(4-{(2S)-2-acétamido-3-[(5-{[(1S)-1-carboxy-3-(méthylsulfanyl)propyl]amino}-5-oxopentyl)amino]-3-oxopropyl}-2-éthylphényl)(carboxycarbonyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[4-[(2S)-2-(acetylamino)-3-[[5-[[(1S)-1-carboxy-3-(methylthio)propyl]amino]-5-oxopentyl]amino]-3-oxopropyl]-2-ethylphenyl](carboxycarbonyl)amino]- [ACD/Index Name]
6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PYRIDIN-4-YL)PYRAZINE
6NP
COMPOUND 19

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

901 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.606
Molar Refractivity: 173.2±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 1.12
ACD/LogD (pH 5.5): -4.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 245 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 502.2±3.0 cm3

Click to predict properties on the Chemicalize site


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