About tert-butyl N-[2-[2-[2-[2-[3-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
tert-butyl N-[2-[2-[2-[2-[3-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 58537404) has the molecular formula C29H50N4O7
and a molecular weight of 566.74 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[3-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[2-[2-[2-[3-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate |
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| PubChem CID | 58537404 |
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| Molecular Formula | C29H50N4O7 |
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| Molecular Weight | 566.74 g/mol |
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| Exact Mass | 566.37 |
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| IUPAC Name | tert-butyl N-[2-[2-[2-[2-[3-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate |
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| SMILES | CN1CCC[C@H]1c1cncc(CCCNC(=O)CCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c1 |
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| InChI | InChI=1S/C29H50N4O7/c1-29(2,3)40-28(35)32-11-14-37-16-18-39-20-19-38-17-15-36-13-9-27(34)31-10-5-7-24-21-25(23-30-22-24)26-8-6-12-33(26)4/h21-23,26H,5-20H2,1-4H3,(H,31,34)(H,32,35)/t26-/m0/s1 |
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| InChIKey | YXEQRHUPNQFPGZ-SANMLTNESA-N |
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| XLogP | 2.88 |
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| TPSA | 120.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.74 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze tert-butyl N-[2-[2-[2-[2-[3-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[3-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[2-[3-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 58537404) is tert-butyl N-[2-[2-[2-[2-[3-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[3-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[3-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CN1CCC[C@H]1c1cncc(CCCNC(=O)CCOCCOCCOCCOCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[3-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is YXEQRHUPNQFPGZ-SANMLTNESA-N. The full InChI is InChI=1S/C29H50N4O7/c1-29(2,3)40-28(35)32-11-14-37-16-18-39-20-19-38-17-15-36-13-9-27(34)31-10-5-7-24-21-25(23-30-22-24)26-8-6-12-33(26)4/h21-23,26H,5-20H2,1-4H3,(H,31,34)(H,32,35)/t26-/m0/s1.
What are the key properties of tert-butyl N-[2-[2-[2-[2-[3-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[2-[3-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 566.74 g/mol, XLogP of 2.88, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[2-[3-[3-[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 58537404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).