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

C45H45N7O5S — CID 6483298

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

tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 6483298) has the molecular formula C45H45N7O5S and a molecular weight of 795.97 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 6483298
• Molecular Formula: C45H45N7O5S
• Molecular Weight: 795.97 g/mol
• Exact Mass: 795.32
• IUPAC Name: tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoate
• SMILES: CC(C)(C)OC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccc(-c2ccsc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
• InChI: InChI=1S/C45H45N7O5S/c1-45(2,3)57-44(55)39(23-28-9-15-35(53)16-10-28)47-43(54)31-13-19-37(32-21-22-58-27-32)33(24-31)26-56-36-17-11-29(12-18-36)42-46-38-25-30(41-48-50-51-49-41)14-20-40(38)52(42)34-7-5-4-6-8-34/h9-22,24-25,27,34,39,53H,4-8,23,26H2,1-3H3,(H,47,54)(H,48,49,50,51)
• InChIKey: PLWFPEIZQBTLNK-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 157.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.97
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 6483298) is tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoate.

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

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

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

The InChIKey is PLWFPEIZQBTLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N7O5S/c1-45(2,3)57-44(55)39(23-28-9-15-35(53)16-10-28)47-43(54)31-13-19-37(32-21-22-58-27-32)33(24-31)26-56-36-17-11-29(12-18-36)42-46-38-25-30(41-48-50-51-49-41)14-20-40(38)52(42)34-7-5-4-6-8-34/h9-22,24-25,27,34,39,53H,4-8,23,26H2,1-3H3,(H,47,54)(H,48,49,50,51).

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

tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 795.97 g/mol, XLogP of 9.08, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 6483298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).