ChemSpider 2D Image | {[2-(2-{5-[6-(4-{2-[(2S)-1-{(2S)-2-[(Carboxymethyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}phenyl)thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl}-1-pyrrolidinyl)-2-oxo-1-phenylethy l]amino}acetic acid (non-preferred name) | C47H48N8O6S2

{[2-(2-{5-[6-(4-{2-[(2S)-1-{(2S)-2-[(Carboxymethyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}phenyl)thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl}-1-pyrrolidinyl)-2-oxo-1-phenylethy l]amino}acetic acid (non-preferred name)

  • Molecular FormulaC47H48N8O6S2
  • Average mass885.064 Da
  • Monoisotopic mass884.313843 Da
  • ChemSpider ID34533228

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

{[2-(2-{5-[6-(4-{2-[(2S)-1-{(2S)-2-[(Carboxymethyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}phenyl)thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl}-1-pyrrolidinyl)-2-oxo-1-phenylethy l]amino}acetic acid (non-preferred name) [ACD/IUPAC Name]
{[2-(2-{5-[6-(4-{2-[(2S)-1-{(2S)-2-[(Carboxymethyl)amino]-3-methylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}phenyl)thieno[3,2-b]thiophen-3-yl]-1H-benzimidazol-2-yl}-1-pyrrolidinyl)-2-oxo-1-phenylethy l]amino}essigsäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide {[2-(2-{5-[6-(4-{2-[(2S)-1-{(2S)-2-[(carboxyméthyl)amino]-3-méthylbutanoyl}-2-pyrrolidinyl]-1H-imidazol-5-yl}phényl)thiéno[3,2-b]thiophén-3-yl]-1H-benzimidazol-2-yl}-1-pyrrolidinyl)-2-oxo-1-phén yléthyl]amino}acétique (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.698
Molar Refractivity: 243.5±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 10.43
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 59.90
ACD/KOC (pH 5.5): 70.69
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 136.58
ACD/KOC (pH 7.4): 161.19
Polar Surface Area: 253 Å2
Polarizability: 96.5±0.5 10-24cm3
Surface Tension: 72.2±3.0 dyne/cm
Molar Volume: 631.8±3.0 cm3

Click to predict properties on the Chemicalize site


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