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

C41H37N7O5S — CID 6483287

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

2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 6483287) has the molecular formula C41H37N7O5S and a molecular weight of 739.86 g/mol. Its IUPAC name is 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 6483287
• Molecular Formula: C41H37N7O5S
• Molecular Weight: 739.86 g/mol
• Exact Mass: 739.26
• IUPAC Name: 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: O=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2ccsc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
• InChI: InChI=1S/C41H37N7O5S/c49-32-12-6-25(7-13-32)20-36(41(51)52)43-40(50)28-10-16-34(29-18-19-54-24-29)30(21-28)23-53-33-14-8-26(9-15-33)39-42-35-22-27(38-44-46-47-45-38)11-17-37(35)48(39)31-4-2-1-3-5-31/h6-19,21-22,24,31,36,49H,1-5,20,23H2,(H,43,50)(H,51,52)(H,44,45,46,47)
• InChIKey: HPTSXELFYYUWOZ-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 168.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.86
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 6483287) is 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

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

The canonical SMILES for 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2ccsc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.

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

The InChIKey is HPTSXELFYYUWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N7O5S/c49-32-12-6-25(7-13-32)20-36(41(51)52)43-40(50)28-10-16-34(29-18-19-54-24-29)30(21-28)23-53-33-14-8-26(9-15-33)39-42-35-22-27(38-44-46-47-45-38)11-17-37(35)48(39)31-4-2-1-3-5-31/h6-19,21-22,24,31,36,49H,1-5,20,23H2,(H,43,50)(H,51,52)(H,44,45,46,47).

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

2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 739.86 g/mol, XLogP of 7.83, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 6483287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).