About 4-amino-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-(2-ethoxyethoxy)prop-1-yne
4-amino-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-(2-ethoxyethoxy)prop-1-yne (PubChem CID 153336244) has the molecular formula C31H52N4O9
and a molecular weight of 624.78 g/mol. Its IUPAC name is 4-amino-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-(2-ethoxyethoxy)prop-1-yne.
Molecular Properties
| Compound Name | 4-amino-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-(2-ethoxyethoxy)prop-1-yne |
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| PubChem CID | 153336244 |
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| Molecular Formula | C31H52N4O9 |
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| Molecular Weight | 624.78 g/mol |
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| Exact Mass | 624.37 |
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| IUPAC Name | 4-amino-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-(2-ethoxyethoxy)prop-1-yne |
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| SMILES | C#CCOCCOCC.C#CCOCCOCCNC(=O)CCC(N)(CCC(N)=O)CCC(=O)NCCOCCOCC#C |
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| InChI | InChI=1S/C24H40N4O7.C7H12O2/c1-3-13-32-17-19-34-15-11-27-22(30)6-9-24(26,8-5-21(25)29)10-7-23(31)28-12-16-35-20-18-33-14-4-2;1-3-5-9-7-6-8-4-2/h1-2H,5-20,26H2,(H2,25,29)(H,27,30)(H,28,31);1H,4-7H2,2H3 |
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| InChIKey | GVKHQIJHCOETQK-UHFFFAOYSA-N |
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| XLogP | -0.25 |
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| TPSA | 182.69 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 28 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 624.78 |
| LogP ≤ 5 | -0.25 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 4-amino-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-(2-ethoxyethoxy)prop-1-yne with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-amino-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-(2-ethoxyethoxy)prop-1-yne?
The IUPAC name of 4-amino-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-(2-ethoxyethoxy)prop-1-yne (CID 153336244) is 4-amino-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-(2-ethoxyethoxy)prop-1-yne.
What is the SMILES notation for 4-amino-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-(2-ethoxyethoxy)prop-1-yne?
The canonical SMILES for 4-amino-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-(2-ethoxyethoxy)prop-1-yne is C#CCOCCOCC.C#CCOCCOCCNC(=O)CCC(N)(CCC(N)=O)CCC(=O)NCCOCCOCC#C.
What is the InChIKey of 4-amino-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-(2-ethoxyethoxy)prop-1-yne?
The InChIKey is GVKHQIJHCOETQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O7.C7H12O2/c1-3-13-32-17-19-34-15-11-27-22(30)6-9-24(26,8-5-21(25)29)10-7-23(31)28-12-16-35-20-18-33-14-4-2;1-3-5-9-7-6-8-4-2/h1-2H,5-20,26H2,(H2,25,29)(H,27,30)(H,28,31);1H,4-7H2,2H3.
What are the key properties of 4-amino-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-(2-ethoxyethoxy)prop-1-yne?
4-amino-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-(2-ethoxyethoxy)prop-1-yne has a molecular weight of 624.78 g/mol, XLogP of -0.25, 28 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide;3-(2-ethoxyethoxy)prop-1-yne is sourced from PubChem (CID 153336244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).