About N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethyl]-3-dodecylsulfanyl-2-methylpropanamide
N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethyl]-3-dodecylsulfanyl-2-methylpropanamide (PubChem CID 20576080) has the molecular formula C38H74N4O3S
and a molecular weight of 667.10 g/mol. Its IUPAC name is N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethyl]-3-dodecylsulfanyl-2-methylpropanamide.
Molecular Properties
| Compound Name | N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethyl]-3-dodecylsulfanyl-2-methylpropanamide |
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| PubChem CID | 20576080 |
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| Molecular Formula | C38H74N4O3S |
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| Molecular Weight | 667.10 g/mol |
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| Exact Mass | 666.55 |
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| IUPAC Name | N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethyl]-3-dodecylsulfanyl-2-methylpropanamide |
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| SMILES | CCCCCCCCCCCCSCC(C)C(=O)NCCNCCNCCN1C(=O)CC(CCCCCCCCCCCC)C1=O |
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| InChI | InChI=1S/C38H74N4O3S/c1-4-6-8-10-12-14-16-18-20-22-24-35-32-36(43)42(38(35)45)30-29-40-26-25-39-27-28-41-37(44)34(3)33-46-31-23-21-19-17-15-13-11-9-7-5-2/h34-35,39-40H,4-33H2,1-3H3,(H,41,44) |
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| InChIKey | DZYQOGDSYDRMRV-UHFFFAOYSA-N |
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| XLogP | 8.26 |
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| TPSA | 90.54 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 34 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 667.10 |
| LogP ≤ 5 | 8.26 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethyl]-3-dodecylsulfanyl-2-methylpropanamide?
The IUPAC name of N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethyl]-3-dodecylsulfanyl-2-methylpropanamide (CID 20576080) is N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethyl]-3-dodecylsulfanyl-2-methylpropanamide.
What is the SMILES notation for N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethyl]-3-dodecylsulfanyl-2-methylpropanamide?
The canonical SMILES for N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethyl]-3-dodecylsulfanyl-2-methylpropanamide is CCCCCCCCCCCCSCC(C)C(=O)NCCNCCNCCN1C(=O)CC(CCCCCCCCCCCC)C1=O.
What is the InChIKey of N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethyl]-3-dodecylsulfanyl-2-methylpropanamide?
The InChIKey is DZYQOGDSYDRMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74N4O3S/c1-4-6-8-10-12-14-16-18-20-22-24-35-32-36(43)42(38(35)45)30-29-40-26-25-39-27-28-41-37(44)34(3)33-46-31-23-21-19-17-15-13-11-9-7-5-2/h34-35,39-40H,4-33H2,1-3H3,(H,41,44).
What are the key properties of N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethyl]-3-dodecylsulfanyl-2-methylpropanamide?
N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethyl]-3-dodecylsulfanyl-2-methylpropanamide has a molecular weight of 667.10 g/mol, XLogP of 8.26, 34 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethyl]-3-dodecylsulfanyl-2-methylpropanamide is sourced from PubChem (CID 20576080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).