ethyl 5-[[2-[[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]sulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C52H50F3N9O6S — CID 89496601

About ethyl 5-[[2-[[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]sulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

ethyl 5-[[2-[[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]sulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 89496601) has the molecular formula C52H50F3N9O6S and a molecular weight of 986.09 g/mol. Its IUPAC name is ethyl 5-[[2-[[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]sulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[2-[[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]sulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 89496601
• Molecular Formula: C52H50F3N9O6S
• Molecular Weight: 986.09 g/mol
• Exact Mass: 985.36
• IUPAC Name: ethyl 5-[[2-[[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]sulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCc1nc(CSc2ccc3nc(COc4ccc(CN(CC(=O)OCC)C(=O)c5cccc(C(F)(F)F)c5)cc4)n(C)c3c2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C52H50F3N9O6S/c1-5-11-45-57-43(48(51(67)69-7-3)64(45)29-34-16-20-35(21-17-34)40-14-8-9-15-41(40)49-58-60-61-59-49)32-71-39-24-25-42-44(27-39)62(4)46(56-42)31-70-38-22-18-33(19-23-38)28-63(30-47(65)68-6-2)50(66)36-12-10-13-37(26-36)52(53,54)55/h8-10,12-27H,5-7,11,28-32H2,1-4H3,(H,58,59,60,61)
• InChIKey: BGOBFWSVCYSHMZ-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 172.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.09
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]sulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of ethyl 5-[[2-[[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]sulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 89496601) is ethyl 5-[[2-[[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]sulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[[2-[[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]sulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for ethyl 5-[[2-[[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]sulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCc1nc(CSc2ccc3nc(COc4ccc(CN(CC(=O)OCC)C(=O)c5cccc(C(F)(F)F)c5)cc4)n(C)c3c2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of ethyl 5-[[2-[[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]sulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is BGOBFWSVCYSHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50F3N9O6S/c1-5-11-45-57-43(48(51(67)69-7-3)64(45)29-34-16-20-35(21-17-34)40-14-8-9-15-41(40)49-58-60-61-59-49)32-71-39-24-25-42-44(27-39)62(4)46(56-42)31-70-38-22-18-33(19-23-38)28-63(30-47(65)68-6-2)50(66)36-12-10-13-37(26-36)52(53,54)55/h8-10,12-27H,5-7,11,28-32H2,1-4H3,(H,58,59,60,61).

What are the key properties of ethyl 5-[[2-[[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]sulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

ethyl 5-[[2-[[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]sulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 986.09 g/mol, XLogP of 9.89, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[2-[[4-[[(2-ethoxy-2-oxoethyl)-[3-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]sulfanylmethyl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 89496601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).