About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate (PubChem CID 59665385) has the molecular formula C29H31Cl2N3O6
and a molecular weight of 588.49 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate.
Molecular Properties
| Compound Name | methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate |
|---|
| PubChem CID | 59665385 |
|---|
| Molecular Formula | C29H31Cl2N3O6 |
|---|
| Molecular Weight | 588.49 g/mol |
|---|
| Exact Mass | 587.16 |
|---|
| IUPAC Name | methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate |
|---|
| SMILES | COC(=O)[C@H](Cc1cccc(OCCN(C(=O)OC(C)(C)C)c2ccccn2)c1)NC(=O)c1c(Cl)cccc1Cl |
|---|
| InChI | InChI=1S/C29H31Cl2N3O6/c1-29(2,3)40-28(37)34(24-13-5-6-14-32-24)15-16-39-20-10-7-9-19(17-20)18-23(27(36)38-4)33-26(35)25-21(30)11-8-12-22(25)31/h5-14,17,23H,15-16,18H2,1-4H3,(H,33,35)/t23-/m0/s1 |
|---|
| InChIKey | HJOZUSGXKWQOFL-QHCPKHFHSA-N |
|---|
| XLogP | 5.72 |
|---|
| TPSA | 107.06 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 588.49 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate 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 methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate (CID 59665385) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate is COC(=O)[C@H](Cc1cccc(OCCN(C(=O)OC(C)(C)C)c2ccccn2)c1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate?
The InChIKey is HJOZUSGXKWQOFL-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31Cl2N3O6/c1-29(2,3)40-28(37)34(24-13-5-6-14-32-24)15-16-39-20-10-7-9-19(17-20)18-23(27(36)38-4)33-26(35)25-21(30)11-8-12-22(25)31/h5-14,17,23H,15-16,18H2,1-4H3,(H,33,35)/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate has a molecular weight of 588.49 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 59665385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).