About 2-[[2-[[6-[2-(2-ethoxyethoxy)ethylamino]-2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid
2-[[2-[[6-[2-(2-ethoxyethoxy)ethylamino]-2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid (PubChem CID 59692225) has the molecular formula C22H40N4O9S
and a molecular weight of 536.65 g/mol. Its IUPAC name is 2-[[2-[[6-[2-(2-ethoxyethoxy)ethylamino]-2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[2-[[6-[2-(2-ethoxyethoxy)ethylamino]-2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid |
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| PubChem CID | 59692225 |
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| Molecular Formula | C22H40N4O9S |
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| Molecular Weight | 536.65 g/mol |
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| Exact Mass | 536.25 |
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| IUPAC Name | 2-[[2-[[6-[2-(2-ethoxyethoxy)ethylamino]-2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid |
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| SMILES | CCOCCOCCNC(=O)CCCC(NC(=O)CSC(C)OCC)C(=O)NCC(=O)NCC(=O)O |
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| InChI | InChI=1S/C22H40N4O9S/c1-4-33-11-12-34-10-9-23-18(27)8-6-7-17(26-20(29)15-36-16(3)35-5-2)22(32)25-13-19(28)24-14-21(30)31/h16-17H,4-15H2,1-3H3,(H,23,27)(H,24,28)(H,25,32)(H,26,29)(H,30,31) |
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| InChIKey | QPPXSDDPBVQYAC-UHFFFAOYSA-N |
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| XLogP | -0.76 |
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| TPSA | 181.39 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.65 |
| LogP ≤ 5 | -0.76 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[[6-[2-(2-ethoxyethoxy)ethylamino]-2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[6-[2-(2-ethoxyethoxy)ethylamino]-2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid (CID 59692225) is 2-[[2-[[6-[2-(2-ethoxyethoxy)ethylamino]-2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[6-[2-(2-ethoxyethoxy)ethylamino]-2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[6-[2-(2-ethoxyethoxy)ethylamino]-2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid is CCOCCOCCNC(=O)CCCC(NC(=O)CSC(C)OCC)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[6-[2-(2-ethoxyethoxy)ethylamino]-2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is QPPXSDDPBVQYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O9S/c1-4-33-11-12-34-10-9-23-18(27)8-6-7-17(26-20(29)15-36-16(3)35-5-2)22(32)25-13-19(28)24-14-21(30)31/h16-17H,4-15H2,1-3H3,(H,23,27)(H,24,28)(H,25,32)(H,26,29)(H,30,31).
What are the key properties of 2-[[2-[[6-[2-(2-ethoxyethoxy)ethylamino]-2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[6-[2-(2-ethoxyethoxy)ethylamino]-2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 536.65 g/mol, XLogP of -0.76, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[6-[2-(2-ethoxyethoxy)ethylamino]-2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 59692225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).