About tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetate
tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetate (PubChem CID 6483299) has the molecular formula C38H39N7O4S
and a molecular weight of 689.84 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]acetate.
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]acetate |
|---|
| PubChem CID | 6483299 |
|---|
| Molecular Formula | C38H39N7O4S |
|---|
| Molecular Weight | 689.84 g/mol |
|---|
| Exact Mass | 689.28 |
|---|
| IUPAC Name | tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetate |
|---|
| SMILES | CC(C)(C)OC(=O)CNC(=O)c1ccc(-c2ccsc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1 |
|---|
| InChI | InChI=1S/C38H39N7O4S/c1-38(2,3)49-34(46)21-39-37(47)26-11-15-31(27-17-18-50-23-27)28(19-26)22-48-30-13-9-24(10-14-30)36-40-32-20-25(35-41-43-44-42-35)12-16-33(32)45(36)29-7-5-4-6-8-29/h9-20,23,29H,4-8,21-22H2,1-3H3,(H,39,47)(H,41,42,43,44) |
|---|
| InChIKey | RFDWRVOAAHQFFL-UHFFFAOYSA-N |
|---|
| XLogP | 7.77 |
|---|
| TPSA | 136.91 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 50 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 689.84 |
| LogP ≤ 5 | 7.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
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]acetate?
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]acetate (CID 6483299) is tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetate.
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]acetate?
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]acetate is CC(C)(C)OC(=O)CNC(=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]acetate?
The InChIKey is RFDWRVOAAHQFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N7O4S/c1-38(2,3)49-34(46)21-39-37(47)26-11-15-31(27-17-18-50-23-27)28(19-26)22-48-30-13-9-24(10-14-30)36-40-32-20-25(35-41-43-44-42-35)12-16-33(32)45(36)29-7-5-4-6-8-29/h9-20,23,29H,4-8,21-22H2,1-3H3,(H,39,47)(H,41,42,43,44).
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]acetate?
tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]acetate has a molecular weight of 689.84 g/mol, XLogP of 7.77, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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]acetate is sourced from PubChem (CID 6483299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).