[(1-{2[(4-Carbamimidoyl-Phenylamino)-Methyl]-1-Methyl-1h-Benzoimidazol-5-Yl}-Cyclopropyl)-Pyridin-2-Yl-Methyleneaminooxy]-Acetic Acid Ethyl Ester

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Benzimidazoles

Organic compounds

Organoheterocyclic compounds

Benzimidazoles

Calculated Property

kind Value Source
logP 4.19 ALOGPS
logS -4.3 ALOGPS
Water Solubility 2.89e-02 g/l ALOGPS
logP 3.24 ChemAxon
IUPAC Name ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate ChemAxon
Traditional IUPAC Name ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate ChemAxon
Molecular Weight 525.6015 ChemAxon
Monoisotopic Weight 525.248837893 ChemAxon
SMILES CCOC(=O)CON=C(C1=CC=CC=N1)C1(CC1)C1=CC=C2N(C)C(CNC3=CC=C(C=C3)C(N)=N)=NC2=C1 ChemAxon
Molecular Formula C29H31N7O3 ChemAxon
InChI InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27- ChemAxon
InChIKey InChIKey=RNOYCNIZOAIUSV-LSWMGQQCSA-N ChemAxon
Polar Surface Area (PSA) 140.5 ChemAxon
Refractivity 159.45 ChemAxon
Polarizability 58.66 ChemAxon
Rotatable Bond Count 12 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 18.16 ChemAxon
pKa (strongest basic) 12.52 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Trypsin-1 : in Human