2-[2-[3-[butoxycarbonyl(phenethyl)amino]propylsulfanyl]-5-nitro-benzimidazol-1-yl]ethanoic acid

Systemtic Name: 2-[2-[3-[butoxycarbonyl(phenethyl)amino]propylsulfanyl]-5-nitro-benzimidazol-1-yl]ethanoic acid Openeye Name: 2-[2-[3-[butoxycarbonyl(phenethyl)amino]propylsulfanyl]-5-nitro-benzimidazol-1-yl]acetic acid CAS Name: 2-[2-[3-[[butoxy(oxo)methyl]-phenethylamino]propylthio]-5-nitro-1-benzimidazolyl]acetic acid IUPAC Name: 2-[2-[3-[butoxycarbonyl(phenethyl)amino]propylsulfanyl]-5-nitrobenzimidazol-1-yl]acetic acid Traditional Name: 2-[2-[3-[butoxycarbonyl(phenethyl)amino]propylthio]-5-nitro-benzimidazol-1-yl]acetic acid Formula: C25H30N4O6S MolecularWeight: 514.5939

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)N(CCCSC1=NC2=C(N1CC(=O)O)C=CC(=C2)[N+](=O)[O-])CCC3=CC=CC=C3

Isomeric SMILES

CCCCOC(=O)N(CCCSC1=NC2=C(N1CC(=O)O)C=CC(=C2)[N+](=O)[O-])CCC3=CC=CC=C3

InChI

InChI=1S/C25H30N4O6S/c1-2-3-15-35-25(32)27(14-12-19-8-5-4-6-9-19)13-7-16-36-24-26-21-17-20(29(33)34)10-11-22(21)28(24)18-23(30)31/h4-6,8-11,17H,2-3,7,12-16,18H2,1H3,(H,30,31)