About tert-butyl N-[2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]carbamate
tert-butyl N-[2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 138695845) has the molecular formula C32H48FN3O6
and a molecular weight of 589.75 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]carbamate |
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| PubChem CID | 138695845 |
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| Molecular Formula | C32H48FN3O6 |
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| Molecular Weight | 589.75 g/mol |
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| Exact Mass | 589.35 |
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| IUPAC Name | tert-butyl N-[2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)NCCOCCOCCNC(=O)COC(C)(C)C(F)CN(Cc1ccccc1)Cc1ccccc1 |
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| InChI | InChI=1S/C32H48FN3O6/c1-31(2,3)42-30(38)35-17-19-40-21-20-39-18-16-34-29(37)25-41-32(4,5)28(33)24-36(22-26-12-8-6-9-13-26)23-27-14-10-7-11-15-27/h6-15,28H,16-25H2,1-5H3,(H,34,37)(H,35,38) |
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| InChIKey | BJMNJUSCVVTWQO-UHFFFAOYSA-N |
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| XLogP | 4.50 |
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| TPSA | 98.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 589.75 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 2 |
| 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 tert-butyl N-[2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 138695845) is tert-butyl N-[2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCNC(=O)COC(C)(C)C(F)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is BJMNJUSCVVTWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48FN3O6/c1-31(2,3)42-30(38)35-17-19-40-21-20-39-18-16-34-29(37)25-41-32(4,5)28(33)24-36(22-26-12-8-6-9-13-26)23-27-14-10-7-11-15-27/h6-15,28H,16-25H2,1-5H3,(H,34,37)(H,35,38).
What are the key properties of tert-butyl N-[2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 589.75 g/mol, XLogP of 4.50, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[[2-[4-(dibenzylamino)-3-fluoro-2-methylbutan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 138695845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).