About 2-[bis[2-[[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate
2-[bis[2-[[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate (PubChem CID 22943945) has the molecular formula C26H42N5O14-3
and a molecular weight of 648.64 g/mol. Its IUPAC name is 2-[bis[2-[[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate.
Molecular Properties
| Compound Name | 2-[bis[2-[[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate |
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| PubChem CID | 22943945 |
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| Molecular Formula | C26H42N5O14-3 |
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| Molecular Weight | 648.64 g/mol |
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| Exact Mass | 648.27 |
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| IUPAC Name | 2-[bis[2-[[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate |
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| SMILES | CC(=O)OCCOCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOCCOC(C)=O)CC(=O)[O-])CC(=O)[O-] |
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| InChI | InChI=1S/C26H45N5O14/c1-20(32)44-13-11-42-9-3-27-22(34)15-30(18-25(38)39)7-5-29(17-24(36)37)6-8-31(19-26(40)41)16-23(35)28-4-10-43-12-14-45-21(2)33/h3-19H2,1-2H3,(H,27,34)(H,28,35)(H,36,37)(H,38,39)(H,40,41)/p-3 |
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| InChIKey | VYCQPGQHFYSTQS-UHFFFAOYSA-K |
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| XLogP | -7.47 |
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| TPSA | 259.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 17 |
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| Rotatable Bonds | 28 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 648.64 |
| LogP ≤ 5 | -7.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 17 |
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 2-[bis[2-[[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate?
The IUPAC name of 2-[bis[2-[[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate (CID 22943945) is 2-[bis[2-[[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate.
What is the SMILES notation for 2-[bis[2-[[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate?
The canonical SMILES for 2-[bis[2-[[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate is CC(=O)OCCOCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOCCOC(C)=O)CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[bis[2-[[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate?
The InChIKey is VYCQPGQHFYSTQS-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H45N5O14/c1-20(32)44-13-11-42-9-3-27-22(34)15-30(18-25(38)39)7-5-29(17-24(36)37)6-8-31(19-26(40)41)16-23(35)28-4-10-43-12-14-45-21(2)33/h3-19H2,1-2H3,(H,27,34)(H,28,35)(H,36,37)(H,38,39)(H,40,41)/p-3.
What are the key properties of 2-[bis[2-[[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate?
2-[bis[2-[[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate has a molecular weight of 648.64 g/mol, XLogP of -7.47, 28 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[[2-[2-(2-acetyloxyethoxy)ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate is sourced from PubChem (CID 22943945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).