About N-[2-(2-ethenoxyethoxy)ethyl]-4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
N-[2-(2-ethenoxyethoxy)ethyl]-4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (PubChem CID 142583227) has the molecular formula C31H50N4O10
and a molecular weight of 638.76 g/mol. Its IUPAC name is N-[2-(2-ethenoxyethoxy)ethyl]-4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.
Molecular Properties
| Compound Name | N-[2-(2-ethenoxyethoxy)ethyl]-4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide |
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| PubChem CID | 142583227 |
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| Molecular Formula | C31H50N4O10 |
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| Molecular Weight | 638.76 g/mol |
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| Exact Mass | 638.35 |
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| IUPAC Name | N-[2-(2-ethenoxyethoxy)ethyl]-4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide |
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| SMILES | C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOC=C)(CCC(=O)NCCOCCOCC#C)NC=O |
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| InChI | InChI=1S/C31H50N4O10/c1-4-16-41-23-25-44-19-14-33-29(38)8-11-31(35-27-36,10-7-28(37)32-13-18-43-22-21-40-6-3)12-9-30(39)34-15-20-45-26-24-42-17-5-2/h1-2,6,27H,3,7-26H2,(H,32,37)(H,33,38)(H,34,39)(H,35,36) |
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| InChIKey | MDBRWHOLOVBWMY-UHFFFAOYSA-N |
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| XLogP | -0.33 |
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| TPSA | 171.78 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 32 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 638.76 |
| LogP ≤ 5 | -0.33 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze N-[2-(2-ethenoxyethoxy)ethyl]-4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[2-(2-ethenoxyethoxy)ethyl]-4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
The IUPAC name of N-[2-(2-ethenoxyethoxy)ethyl]-4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (CID 142583227) is N-[2-(2-ethenoxyethoxy)ethyl]-4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.
What is the SMILES notation for N-[2-(2-ethenoxyethoxy)ethyl]-4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
The canonical SMILES for N-[2-(2-ethenoxyethoxy)ethyl]-4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOC=C)(CCC(=O)NCCOCCOCC#C)NC=O.
What is the InChIKey of N-[2-(2-ethenoxyethoxy)ethyl]-4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
The InChIKey is MDBRWHOLOVBWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N4O10/c1-4-16-41-23-25-44-19-14-33-29(38)8-11-31(35-27-36,10-7-28(37)32-13-18-43-22-21-40-6-3)12-9-30(39)34-15-20-45-26-24-42-17-5-2/h1-2,6,27H,3,7-26H2,(H,32,37)(H,33,38)(H,34,39)(H,35,36).
What are the key properties of N-[2-(2-ethenoxyethoxy)ethyl]-4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
N-[2-(2-ethenoxyethoxy)ethyl]-4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide has a molecular weight of 638.76 g/mol, XLogP of -0.33, 32 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethenoxyethoxy)ethyl]-4-formamido-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is sourced from PubChem (CID 142583227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).