2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C43H37ClFN7O5 — CID 6483230

About 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 6483230) has the molecular formula C43H37ClFN7O5 and a molecular weight of 786.26 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 6483230
• Molecular Formula: C43H37ClFN7O5
• Molecular Weight: 786.26 g/mol
• Exact Mass: 785.25
• IUPAC Name: 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: O=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
• InChI: InChI=1S/C43H37ClFN7O5/c44-35-22-27(11-18-36(35)45)34-17-10-29(42(54)47-38(43(55)56)20-25-6-13-32(53)14-7-25)21-30(34)24-57-33-15-8-26(9-16-33)41-46-37-23-28(40-48-50-51-49-40)12-19-39(37)52(41)31-4-2-1-3-5-31/h6-19,21-23,31,38,53H,1-5,20,24H2,(H,47,54)(H,55,56)(H,48,49,50,51)
• InChIKey: QQZKNBZXJKIKFT-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 168.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.26
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 6483230) is 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2ccc(F)c(Cl)c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.

What is the InChIKey of 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is QQZKNBZXJKIKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37ClFN7O5/c44-35-22-27(11-18-36(35)45)34-17-10-29(42(54)47-38(43(55)56)20-25-6-13-32(53)14-7-25)21-30(34)24-57-33-15-8-26(9-16-33)41-46-37-23-28(40-48-50-51-49-40)12-19-39(37)52(41)31-4-2-1-3-5-31/h6-19,21-23,31,38,53H,1-5,20,24H2,(H,47,54)(H,55,56)(H,48,49,50,51).

What are the key properties of 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 786.26 g/mol, XLogP of 8.56, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-chloro-4-fluorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 6483230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).