About tert-butyl 4-[3-benzyl-2-oxo-5-phenyl-1-[(1R,2R)-2-phenylmethoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylate
tert-butyl 4-[3-benzyl-2-oxo-5-phenyl-1-[(1R,2R)-2-phenylmethoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 59292361) has the molecular formula C39H46N4O5
and a molecular weight of 650.82 g/mol. Its IUPAC name is tert-butyl 4-[3-benzyl-2-oxo-5-phenyl-1-[(1R,2R)-2-phenylmethoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[3-benzyl-2-oxo-5-phenyl-1-[(1R,2R)-2-phenylmethoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylate |
|---|
| PubChem CID | 59292361 |
|---|
| Molecular Formula | C39H46N4O5 |
|---|
| Molecular Weight | 650.82 g/mol |
|---|
| Exact Mass | 650.35 |
|---|
| IUPAC Name | tert-butyl 4-[3-benzyl-2-oxo-5-phenyl-1-[(1R,2R)-2-phenylmethoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylate |
|---|
| SMILES | CC(C)(C)OC(=O)N1CCN(C(=O)c2c(-c3ccccc3)n([C@@H]3CCCC[C@H]3OCc3ccccc3)c(=O)n2Cc2ccccc2)CC1 |
|---|
| InChI | InChI=1S/C39H46N4O5/c1-39(2,3)48-38(46)41-25-23-40(24-26-41)36(44)35-34(31-19-11-6-12-20-31)43(37(45)42(35)27-29-15-7-4-8-16-29)32-21-13-14-22-33(32)47-28-30-17-9-5-10-18-30/h4-12,15-20,32-33H,13-14,21-28H2,1-3H3/t32-,33-/m1/s1 |
|---|
| InChIKey | MFNOQOYJQCDMRK-CZNDPXEESA-N |
|---|
| XLogP | 6.76 |
|---|
| TPSA | 86.01 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 48 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 650.82 |
| LogP ≤ 5 | 6.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze tert-butyl 4-[3-benzyl-2-oxo-5-phenyl-1-[(1R,2R)-2-phenylmethoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylate 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 4-[3-benzyl-2-oxo-5-phenyl-1-[(1R,2R)-2-phenylmethoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-benzyl-2-oxo-5-phenyl-1-[(1R,2R)-2-phenylmethoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylate (CID 59292361) is tert-butyl 4-[3-benzyl-2-oxo-5-phenyl-1-[(1R,2R)-2-phenylmethoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-benzyl-2-oxo-5-phenyl-1-[(1R,2R)-2-phenylmethoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-benzyl-2-oxo-5-phenyl-1-[(1R,2R)-2-phenylmethoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2c(-c3ccccc3)n([C@@H]3CCCC[C@H]3OCc3ccccc3)c(=O)n2Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[3-benzyl-2-oxo-5-phenyl-1-[(1R,2R)-2-phenylmethoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is MFNOQOYJQCDMRK-CZNDPXEESA-N. The full InChI is InChI=1S/C39H46N4O5/c1-39(2,3)48-38(46)41-25-23-40(24-26-41)36(44)35-34(31-19-11-6-12-20-31)43(37(45)42(35)27-29-15-7-4-8-16-29)32-21-13-14-22-33(32)47-28-30-17-9-5-10-18-30/h4-12,15-20,32-33H,13-14,21-28H2,1-3H3/t32-,33-/m1/s1.
What are the key properties of tert-butyl 4-[3-benzyl-2-oxo-5-phenyl-1-[(1R,2R)-2-phenylmethoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[3-benzyl-2-oxo-5-phenyl-1-[(1R,2R)-2-phenylmethoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 650.82 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-benzyl-2-oxo-5-phenyl-1-[(1R,2R)-2-phenylmethoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 59292361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).