4-(6-chloranyl-2-pentan-3-ylsulfanyl-1H-benzimidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

Systemtic Name: 4-(6-chloranyl-2-pentan-3-ylsulfanyl-1H-benzimidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid Openeye Name: 1-tert-butoxycarbonyl-4-[6-chloro-2-(1-ethylpropylsulfanyl)-1H-benzimidazol-5-yl]piperazine-2-carboxylic acid CAS Name: 4-[6-chloro-2-(pentan-3-ylthio)-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-2-piperazinecarboxylic acid IUPAC Name: 4-(6-chloro-2-pentan-3-ylsulfanyl-1H-benzimidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid Traditional Name: 1-tert-butoxycarbonyl-4-[6-chloro-2-(1-ethylpropylthio)-1H-benzimidazol-5-yl]piperazine-2-carboxylic acid Formula: C22H31ClN4O4S MolecularWeight: 483.02394

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)SC1=NC2=CC(=C(C=C2N1)Cl)N3CCN(C(C3)C(=O)O)C(=O)OC(C)(C)C

Isomeric SMILES

CCC(CC)SC1=NC2=CC(=C(C=C2N1)Cl)N3CCN(C(C3)C(=O)O)C(=O)OC(C)(C)C

InChI

InChI=1S/C22H31ClN4O4S/c1-6-13(7-2)32-20-24-15-10-14(23)17(11-16(15)25-20)26-8-9-27(18(12-26)19(28)29)21(30)31-22(3,4)5/h10-11,13,18H,6-9,12H2,1-5H3,(H,24,25)(H,28,29)