About 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid
3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid (PubChem CID 18404547) has the molecular formula C32H31N5O6
and a molecular weight of 581.63 g/mol. Its IUPAC name is 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid.
Molecular Properties
| Compound Name | 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid |
|---|
| PubChem CID | 18404547 |
|---|
| Molecular Formula | C32H31N5O6 |
|---|
| Molecular Weight | 581.63 g/mol |
|---|
| Exact Mass | 581.23 |
|---|
| IUPAC Name | 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid |
|---|
| SMILES | COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)NC(=O)c3cccnc3)cc2)ccc1NC(=O)Nc1ccccc1C |
|---|
| InChI | InChI=1S/C32H31N5O6/c1-20-6-3-4-8-25(20)36-32(42)37-26-14-9-21(16-28(26)43-2)17-29(38)34-24-12-10-22(11-13-24)27(18-30(39)40)35-31(41)23-7-5-15-33-19-23/h3-16,19,27H,17-18H2,1-2H3,(H,34,38)(H,35,41)(H,39,40)(H2,36,37,42) |
|---|
| InChIKey | DTPWNFLEXQXBLI-UHFFFAOYSA-N |
|---|
| XLogP | 5.17 |
|---|
| TPSA | 158.75 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 581.63 |
| LogP ≤ 5 | 5.17 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic 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 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid?
The IUPAC name of 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid (CID 18404547) is 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid.
What is the SMILES notation for 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid?
The canonical SMILES for 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid is COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)NC(=O)c3cccnc3)cc2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid?
The InChIKey is DTPWNFLEXQXBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O6/c1-20-6-3-4-8-25(20)36-32(42)37-26-14-9-21(16-28(26)43-2)17-29(38)34-24-12-10-22(11-13-24)27(18-30(39)40)35-31(41)23-7-5-15-33-19-23/h3-16,19,27H,17-18H2,1-2H3,(H,34,38)(H,35,41)(H,39,40)(H2,36,37,42).
What are the key properties of 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid?
3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid has a molecular weight of 581.63 g/mol, XLogP of 5.17, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid is sourced from PubChem (CID 18404547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).