About N-(2-aminoethyl)-3-[2-[2-[[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[2-(cyclododecylamino)ethyl]amino]ethylamino]propanamide
N-(2-aminoethyl)-3-[2-[2-[[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[2-(cyclododecylamino)ethyl]amino]ethylamino]propanamide (PubChem CID 15664428) has the molecular formula C28H60N8O2
and a molecular weight of 540.84 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[2-[2-[[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[2-(cyclododecylamino)ethyl]amino]ethylamino]propanamide.
Molecular Properties
| Compound Name | N-(2-aminoethyl)-3-[2-[2-[[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[2-(cyclododecylamino)ethyl]amino]ethylamino]propanamide |
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| PubChem CID | 15664428 |
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| Molecular Formula | C28H60N8O2 |
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| Molecular Weight | 540.84 g/mol |
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| Exact Mass | 540.48 |
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| IUPAC Name | N-(2-aminoethyl)-3-[2-[2-[[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[2-(cyclododecylamino)ethyl]amino]ethylamino]propanamide |
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| SMILES | NCCNC(=O)CCNCCN(CCNCCC(=O)NCCN)CCNC1CCCCCCCCCCC1 |
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| InChI | InChI=1S/C28H60N8O2/c29-14-18-34-27(37)12-16-31-20-23-36(24-21-32-17-13-28(38)35-19-15-30)25-22-33-26-10-8-6-4-2-1-3-5-7-9-11-26/h26,31-33H,1-25,29-30H2,(H,34,37)(H,35,38) |
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| InChIKey | XJZHIMYUVQFULP-UHFFFAOYSA-N |
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| XLogP | 0.66 |
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| TPSA | 149.57 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.84 |
| LogP ≤ 5 | 0.66 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 8 |
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 N-(2-aminoethyl)-3-[2-[2-[[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[2-(cyclododecylamino)ethyl]amino]ethylamino]propanamide?
The IUPAC name of N-(2-aminoethyl)-3-[2-[2-[[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[2-(cyclododecylamino)ethyl]amino]ethylamino]propanamide (CID 15664428) is N-(2-aminoethyl)-3-[2-[2-[[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[2-(cyclododecylamino)ethyl]amino]ethylamino]propanamide.
What is the SMILES notation for N-(2-aminoethyl)-3-[2-[2-[[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[2-(cyclododecylamino)ethyl]amino]ethylamino]propanamide?
The canonical SMILES for N-(2-aminoethyl)-3-[2-[2-[[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[2-(cyclododecylamino)ethyl]amino]ethylamino]propanamide is NCCNC(=O)CCNCCN(CCNCCC(=O)NCCN)CCNC1CCCCCCCCCCC1.
What is the InChIKey of N-(2-aminoethyl)-3-[2-[2-[[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[2-(cyclododecylamino)ethyl]amino]ethylamino]propanamide?
The InChIKey is XJZHIMYUVQFULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60N8O2/c29-14-18-34-27(37)12-16-31-20-23-36(24-21-32-17-13-28(38)35-19-15-30)25-22-33-26-10-8-6-4-2-1-3-5-7-9-11-26/h26,31-33H,1-25,29-30H2,(H,34,37)(H,35,38).
What are the key properties of N-(2-aminoethyl)-3-[2-[2-[[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[2-(cyclododecylamino)ethyl]amino]ethylamino]propanamide?
N-(2-aminoethyl)-3-[2-[2-[[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[2-(cyclododecylamino)ethyl]amino]ethylamino]propanamide has a molecular weight of 540.84 g/mol, XLogP of 0.66, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-[2-[2-[[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl-[2-(cyclododecylamino)ethyl]amino]ethylamino]propanamide is sourced from PubChem (CID 15664428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).