About ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate
ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate (PubChem CID 69144578) has the molecular formula C31H44N4O5
and a molecular weight of 552.72 g/mol. Its IUPAC name is ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate.
Molecular Properties
| Compound Name | ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate |
|---|
| PubChem CID | 69144578 |
|---|
| Molecular Formula | C31H44N4O5 |
|---|
| Molecular Weight | 552.72 g/mol |
|---|
| Exact Mass | 552.33 |
|---|
| IUPAC Name | ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate |
|---|
| SMILES | CCOC(=O)CCNC(=O)CC1(CCN2CCC(NC(=O)c3occc3-c3ccc(C)cn3)CC2)CCCCC1 |
|---|
| InChI | InChI=1S/C31H44N4O5/c1-3-39-28(37)9-16-32-27(36)21-31(13-5-4-6-14-31)15-19-35-17-10-24(11-18-35)34-30(38)29-25(12-20-40-29)26-8-7-23(2)22-33-26/h7-8,12,20,22,24H,3-6,9-11,13-19,21H2,1-2H3,(H,32,36)(H,34,38) |
|---|
| InChIKey | GLSZVVBOXTXYHR-UHFFFAOYSA-N |
|---|
| XLogP | 4.64 |
|---|
| TPSA | 113.77 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 552.72 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]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 ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate (CID 69144578) is ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)CC1(CCN2CCC(NC(=O)c3occc3-c3ccc(C)cn3)CC2)CCCCC1.
What is the InChIKey of ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate?
The InChIKey is GLSZVVBOXTXYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O5/c1-3-39-28(37)9-16-32-27(36)21-31(13-5-4-6-14-31)15-19-35-17-10-24(11-18-35)34-30(38)29-25(12-20-40-29)26-8-7-23(2)22-33-26/h7-8,12,20,22,24H,3-6,9-11,13-19,21H2,1-2H3,(H,32,36)(H,34,38).
What are the key properties of ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate?
ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate has a molecular weight of 552.72 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate is sourced from PubChem (CID 69144578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).