About 4-[[3-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid
4-[[3-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid (PubChem CID 18980711) has the molecular formula C38H73N3O8
and a molecular weight of 700.01 g/mol. Its IUPAC name is 4-[[3-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid.
Molecular Properties
| Compound Name | 4-[[3-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid |
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| PubChem CID | 18980711 |
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| Molecular Formula | C38H73N3O8 |
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| Molecular Weight | 700.01 g/mol |
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| Exact Mass | 699.54 |
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| IUPAC Name | 4-[[3-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid |
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| SMILES | CCCCCCCCN(CC(O)CN(CCCCCCCC)C(=O)CCC(=O)O)CC(O)CN(CCCCCCCC)C(=O)CCC(=O)O |
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| InChI | InChI=1S/C38H73N3O8/c1-4-7-10-13-16-19-26-39(29-33(42)31-40(35(44)22-24-37(46)47)27-20-17-14-11-8-5-2)30-34(43)32-41(36(45)23-25-38(48)49)28-21-18-15-12-9-6-3/h33-34,42-43H,4-32H2,1-3H3,(H,46,47)(H,48,49) |
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| InChIKey | LDRWUZKOEQUVLQ-UHFFFAOYSA-N |
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| XLogP | 6.48 |
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| TPSA | 158.92 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 35 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 700.01 |
| LogP ≤ 5 | 6.48 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[3-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid (CID 18980711) is 4-[[3-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid is CCCCCCCCN(CC(O)CN(CCCCCCCC)C(=O)CCC(=O)O)CC(O)CN(CCCCCCCC)C(=O)CCC(=O)O.
What is the InChIKey of 4-[[3-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid?
The InChIKey is LDRWUZKOEQUVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H73N3O8/c1-4-7-10-13-16-19-26-39(29-33(42)31-40(35(44)22-24-37(46)47)27-20-17-14-11-8-5-2)30-34(43)32-41(36(45)23-25-38(48)49)28-21-18-15-12-9-6-3/h33-34,42-43H,4-32H2,1-3H3,(H,46,47)(H,48,49).
What are the key properties of 4-[[3-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid?
4-[[3-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid has a molecular weight of 700.01 g/mol, XLogP of 6.48, 35 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[3-[3-carboxypropanoyl(octyl)amino]-2-hydroxypropyl]-octylamino]-2-hydroxypropyl]-octylamino]-4-oxobutanoic acid is sourced from PubChem (CID 18980711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).