About 2-[2,2-bis[2-(2-methoxyethylcarbamoyloxy)ethoxymethyl]-3-[2-(4-oxopentoxy)ethoxy]propoxy]ethyl N-(2-methoxyethyl)carbamate
2-[2,2-bis[2-(2-methoxyethylcarbamoyloxy)ethoxymethyl]-3-[2-(4-oxopentoxy)ethoxy]propoxy]ethyl N-(2-methoxyethyl)carbamate (PubChem CID 58766349) has the molecular formula C30H57N3O15
and a molecular weight of 699.79 g/mol. Its IUPAC name is 2-[2,2-bis[2-(2-methoxyethylcarbamoyloxy)ethoxymethyl]-3-[2-(4-oxopentoxy)ethoxy]propoxy]ethyl N-(2-methoxyethyl)carbamate.
Molecular Properties
| Compound Name | 2-[2,2-bis[2-(2-methoxyethylcarbamoyloxy)ethoxymethyl]-3-[2-(4-oxopentoxy)ethoxy]propoxy]ethyl N-(2-methoxyethyl)carbamate |
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| PubChem CID | 58766349 |
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| Molecular Formula | C30H57N3O15 |
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| Molecular Weight | 699.79 g/mol |
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| Exact Mass | 699.38 |
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| IUPAC Name | 2-[2,2-bis[2-(2-methoxyethylcarbamoyloxy)ethoxymethyl]-3-[2-(4-oxopentoxy)ethoxy]propoxy]ethyl N-(2-methoxyethyl)carbamate |
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| SMILES | COCCNC(=O)OCCOCC(COCCOCCCC(C)=O)(COCCOC(=O)NCCOC)COCCOC(=O)NCCOC |
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| InChI | InChI=1S/C30H57N3O15/c1-26(34)6-5-10-41-14-15-42-22-30(23-43-16-19-46-27(35)31-7-11-38-2,24-44-17-20-47-28(36)32-8-12-39-3)25-45-18-21-48-29(37)33-9-13-40-4/h5-25H2,1-4H3,(H,31,35)(H,32,36)(H,33,37) |
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| InChIKey | HWSBFQGHXPUIKH-UHFFFAOYSA-N |
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| XLogP | 0.54 |
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| TPSA | 205.90 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 33 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 699.79 |
| LogP ≤ 5 | 0.54 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2,2-bis[2-(2-methoxyethylcarbamoyloxy)ethoxymethyl]-3-[2-(4-oxopentoxy)ethoxy]propoxy]ethyl N-(2-methoxyethyl)carbamate?
The IUPAC name of 2-[2,2-bis[2-(2-methoxyethylcarbamoyloxy)ethoxymethyl]-3-[2-(4-oxopentoxy)ethoxy]propoxy]ethyl N-(2-methoxyethyl)carbamate (CID 58766349) is 2-[2,2-bis[2-(2-methoxyethylcarbamoyloxy)ethoxymethyl]-3-[2-(4-oxopentoxy)ethoxy]propoxy]ethyl N-(2-methoxyethyl)carbamate.
What is the SMILES notation for 2-[2,2-bis[2-(2-methoxyethylcarbamoyloxy)ethoxymethyl]-3-[2-(4-oxopentoxy)ethoxy]propoxy]ethyl N-(2-methoxyethyl)carbamate?
The canonical SMILES for 2-[2,2-bis[2-(2-methoxyethylcarbamoyloxy)ethoxymethyl]-3-[2-(4-oxopentoxy)ethoxy]propoxy]ethyl N-(2-methoxyethyl)carbamate is COCCNC(=O)OCCOCC(COCCOCCCC(C)=O)(COCCOC(=O)NCCOC)COCCOC(=O)NCCOC.
What is the InChIKey of 2-[2,2-bis[2-(2-methoxyethylcarbamoyloxy)ethoxymethyl]-3-[2-(4-oxopentoxy)ethoxy]propoxy]ethyl N-(2-methoxyethyl)carbamate?
The InChIKey is HWSBFQGHXPUIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N3O15/c1-26(34)6-5-10-41-14-15-42-22-30(23-43-16-19-46-27(35)31-7-11-38-2,24-44-17-20-47-28(36)32-8-12-39-3)25-45-18-21-48-29(37)33-9-13-40-4/h5-25H2,1-4H3,(H,31,35)(H,32,36)(H,33,37).
What are the key properties of 2-[2,2-bis[2-(2-methoxyethylcarbamoyloxy)ethoxymethyl]-3-[2-(4-oxopentoxy)ethoxy]propoxy]ethyl N-(2-methoxyethyl)carbamate?
2-[2,2-bis[2-(2-methoxyethylcarbamoyloxy)ethoxymethyl]-3-[2-(4-oxopentoxy)ethoxy]propoxy]ethyl N-(2-methoxyethyl)carbamate has a molecular weight of 699.79 g/mol, XLogP of 0.54, 33 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[2-(2-methoxyethylcarbamoyloxy)ethoxymethyl]-3-[2-(4-oxopentoxy)ethoxy]propoxy]ethyl N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 58766349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).