About tert-butyl N-[2-[2-[2-[[2-[4-(2-benzhydryloxy-3-pyridinyl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate
tert-butyl N-[2-[2-[2-[[2-[4-(2-benzhydryloxy-3-pyridinyl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 171475021) has the molecular formula C37H43N3O7
and a molecular weight of 641.76 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[2-[4-(2-benzhydryloxy-3-pyridinyl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[2-[2-[[2-[4-(2-benzhydryloxy-3-pyridinyl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate |
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| PubChem CID | 171475021 |
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| Molecular Formula | C37H43N3O7 |
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| Molecular Weight | 641.76 g/mol |
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| Exact Mass | 641.31 |
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| IUPAC Name | tert-butyl N-[2-[2-[2-[[2-[4-(2-benzhydryloxy-3-pyridinyl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)NCCOCCOCCNC(=O)COc1ccc(-c2cccnc2OC(c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C37H43N3O7/c1-37(2,3)47-36(42)40-22-24-44-26-25-43-23-21-38-33(41)27-45-31-18-16-28(17-19-31)32-15-10-20-39-35(32)46-34(29-11-6-4-7-12-29)30-13-8-5-9-14-30/h4-20,34H,21-27H2,1-3H3,(H,38,41)(H,40,42) |
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| InChIKey | CMKNFJMTROQGFE-UHFFFAOYSA-N |
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| XLogP | 5.97 |
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| TPSA | 117.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 641.76 |
| LogP ≤ 5 | 5.97 |
| H-Bond Donors ≤ 5 | 2 |
| 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 tert-butyl N-[2-[2-[2-[[2-[4-(2-benzhydryloxy-3-pyridinyl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[[2-[4-(2-benzhydryloxy-3-pyridinyl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 171475021) is tert-butyl N-[2-[2-[2-[[2-[4-(2-benzhydryloxy-3-pyridinyl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[[2-[4-(2-benzhydryloxy-3-pyridinyl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[[2-[4-(2-benzhydryloxy-3-pyridinyl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOCCNC(=O)COc1ccc(-c2cccnc2OC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[[2-[4-(2-benzhydryloxy-3-pyridinyl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is CMKNFJMTROQGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O7/c1-37(2,3)47-36(42)40-22-24-44-26-25-43-23-21-38-33(41)27-45-31-18-16-28(17-19-31)32-15-10-20-39-35(32)46-34(29-11-6-4-7-12-29)30-13-8-5-9-14-30/h4-20,34H,21-27H2,1-3H3,(H,38,41)(H,40,42).
What are the key properties of tert-butyl N-[2-[2-[2-[[2-[4-(2-benzhydryloxy-3-pyridinyl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[[2-[4-(2-benzhydryloxy-3-pyridinyl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 641.76 g/mol, XLogP of 5.97, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[[2-[4-(2-benzhydryloxy-3-pyridinyl)phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 171475021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).