About 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid
2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid (PubChem CID 59692217) has the molecular formula C23H43N5O9S
and a molecular weight of 565.69 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid |
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| PubChem CID | 59692217 |
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| Molecular Formula | C23H43N5O9S |
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| Molecular Weight | 565.69 g/mol |
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| Exact Mass | 565.28 |
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| IUPAC Name | 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid |
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| SMILES | CCOC(C)SCC(=O)NC(CCCC(=O)NCCOCCOCCNC)C(=O)NCC(=O)NCC(=O)O |
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| InChI | InChI=1S/C23H43N5O9S/c1-4-37-17(2)38-16-21(31)28-18(23(34)27-14-20(30)26-15-22(32)33)6-5-7-19(29)25-9-11-36-13-12-35-10-8-24-3/h17-18,24H,4-16H2,1-3H3,(H,25,29)(H,26,30)(H,27,34)(H,28,31)(H,32,33) |
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| InChIKey | RDFBTCYOGXXVTN-UHFFFAOYSA-N |
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| XLogP | -1.56 |
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| TPSA | 193.42 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 24 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.69 |
| LogP ≤ 5 | -1.56 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 10 |
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-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid (CID 59692217) is 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid is CCOC(C)SCC(=O)NC(CCCC(=O)NCCOCCOCCNC)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is RDFBTCYOGXXVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O9S/c1-4-37-17(2)38-16-21(31)28-18(23(34)27-14-20(30)26-15-22(32)33)6-5-7-19(29)25-9-11-36-13-12-35-10-8-24-3/h17-18,24H,4-16H2,1-3H3,(H,25,29)(H,26,30)(H,27,34)(H,28,31)(H,32,33).
What are the key properties of 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 565.69 g/mol, XLogP of -1.56, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[2-(1-ethoxyethylsulfanyl)acetyl]amino]-6-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 59692217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).