About (Z)-N-[4-[[(Z)-1-[[(Z)-octadec-9-enoyl]amino]-4-oxohenicos-12-en-3-yl]amino]butyl]octadec-9-enamide
(Z)-N-[4-[[(Z)-1-[[(Z)-octadec-9-enoyl]amino]-4-oxohenicos-12-en-3-yl]amino]butyl]octadec-9-enamide (PubChem CID 140525833) has the molecular formula C61H115N3O3
and a molecular weight of 938.61 g/mol. Its IUPAC name is (Z)-N-[4-[[(Z)-1-[[(Z)-octadec-9-enoyl]amino]-4-oxohenicos-12-en-3-yl]amino]butyl]octadec-9-enamide.
Molecular Properties
| Compound Name | (Z)-N-[4-[[(Z)-1-[[(Z)-octadec-9-enoyl]amino]-4-oxohenicos-12-en-3-yl]amino]butyl]octadec-9-enamide |
|---|
| PubChem CID | 140525833 |
|---|
| Molecular Formula | C61H115N3O3 |
|---|
| Molecular Weight | 938.61 g/mol |
|---|
| Exact Mass | 937.89 |
|---|
| IUPAC Name | (Z)-N-[4-[[(Z)-1-[[(Z)-octadec-9-enoyl]amino]-4-oxohenicos-12-en-3-yl]amino]butyl]octadec-9-enamide |
|---|
| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCNC(CCNC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC |
|---|
| InChI | InChI=1S/C61H115N3O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-51-59(65)58(54-57-64-61(67)53-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-55-49-50-56-63-60(66)52-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,58,62H,4-24,31-57H2,1-3H3,(H,63,66)(H,64,67)/b28-25-,29-26-,30-27- |
|---|
| InChIKey | YTWWHDBTAWTNGK-IUPFWZBJSA-N |
|---|
| XLogP | 18.03 |
|---|
| TPSA | 87.30 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 55 |
|---|
| Heavy Atoms | 67 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 938.61 |
| LogP ≤ 5 | 18.03 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze (Z)-N-[4-[[(Z)-1-[[(Z)-octadec-9-enoyl]amino]-4-oxohenicos-12-en-3-yl]amino]butyl]octadec-9-enamide 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 (Z)-N-[4-[[(Z)-1-[[(Z)-octadec-9-enoyl]amino]-4-oxohenicos-12-en-3-yl]amino]butyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[4-[[(Z)-1-[[(Z)-octadec-9-enoyl]amino]-4-oxohenicos-12-en-3-yl]amino]butyl]octadec-9-enamide (CID 140525833) is (Z)-N-[4-[[(Z)-1-[[(Z)-octadec-9-enoyl]amino]-4-oxohenicos-12-en-3-yl]amino]butyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[4-[[(Z)-1-[[(Z)-octadec-9-enoyl]amino]-4-oxohenicos-12-en-3-yl]amino]butyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[4-[[(Z)-1-[[(Z)-octadec-9-enoyl]amino]-4-oxohenicos-12-en-3-yl]amino]butyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCNC(CCNC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-N-[4-[[(Z)-1-[[(Z)-octadec-9-enoyl]amino]-4-oxohenicos-12-en-3-yl]amino]butyl]octadec-9-enamide?
The InChIKey is YTWWHDBTAWTNGK-IUPFWZBJSA-N. The full InChI is InChI=1S/C61H115N3O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-51-59(65)58(54-57-64-61(67)53-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-55-49-50-56-63-60(66)52-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,58,62H,4-24,31-57H2,1-3H3,(H,63,66)(H,64,67)/b28-25-,29-26-,30-27-.
What are the key properties of (Z)-N-[4-[[(Z)-1-[[(Z)-octadec-9-enoyl]amino]-4-oxohenicos-12-en-3-yl]amino]butyl]octadec-9-enamide?
(Z)-N-[4-[[(Z)-1-[[(Z)-octadec-9-enoyl]amino]-4-oxohenicos-12-en-3-yl]amino]butyl]octadec-9-enamide has a molecular weight of 938.61 g/mol, XLogP of 18.03, 55 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-[[(Z)-1-[[(Z)-octadec-9-enoyl]amino]-4-oxohenicos-12-en-3-yl]amino]butyl]octadec-9-enamide is sourced from PubChem (CID 140525833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).