About 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-phenylphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-phenylphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276001) has the molecular formula C38H33N5O4
and a molecular weight of 623.71 g/mol. Its IUPAC name is 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-phenylphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-phenylphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid |
|---|
| PubChem CID | 5276001 |
|---|
| Molecular Formula | C38H33N5O4 |
|---|
| Molecular Weight | 623.71 g/mol |
|---|
| Exact Mass | 623.25 |
|---|
| IUPAC Name | 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-phenylphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid |
|---|
| SMILES | NC(=O)CNC(=O)c1ccc(-c2ccccc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1 |
|---|
| InChI | InChI=1S/C38H33N5O4/c39-35(44)22-40-37(45)26-11-15-29(23-7-3-1-4-8-23)30(20-26)32-17-12-24-19-25(13-16-31(24)41-32)36-42-33-21-27(38(46)47)14-18-34(33)43(36)28-9-5-2-6-10-28/h1,3-4,7-8,11-21,28H,2,5-6,9-10,22H2,(H2,39,44)(H,40,45)(H,46,47) |
|---|
| InChIKey | NNHIVWAURWTDHV-UHFFFAOYSA-N |
|---|
| XLogP | 7.00 |
|---|
| TPSA | 140.20 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 47 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 623.71 |
| LogP ≤ 5 | 7.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-phenylphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid 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 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-phenylphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-phenylphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276001) is 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-phenylphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-phenylphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-phenylphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is NC(=O)CNC(=O)c1ccc(-c2ccccc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-phenylphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is NNHIVWAURWTDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N5O4/c39-35(44)22-40-37(45)26-11-15-29(23-7-3-1-4-8-23)30(20-26)32-17-12-24-19-25(13-16-31(24)41-32)36-42-33-21-27(38(46)47)14-18-34(33)43(36)28-9-5-2-6-10-28/h1,3-4,7-8,11-21,28H,2,5-6,9-10,22H2,(H2,39,44)(H,40,45)(H,46,47).
What are the key properties of 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-phenylphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-phenylphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 623.71 g/mol, XLogP of 7.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-phenylphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).