About ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate
ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate (PubChem CID 18598639) has the molecular formula C26H38N2O8S
and a molecular weight of 538.66 g/mol. Its IUPAC name is ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate.
Molecular Properties
| Compound Name | ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate |
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| PubChem CID | 18598639 |
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| Molecular Formula | C26H38N2O8S |
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| Molecular Weight | 538.66 g/mol |
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| Exact Mass | 538.23 |
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| IUPAC Name | ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate |
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| SMILES | CCOC(=O)CC[C@H](NC(CCCC(=O)c1cccs1)C(=O)OCC)C(=O)N1CCC[C@H]1C(=O)OCC |
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| InChI | InChI=1S/C26H38N2O8S/c1-4-34-23(30)15-14-18(24(31)28-16-8-11-20(28)26(33)36-6-3)27-19(25(32)35-5-2)10-7-12-21(29)22-13-9-17-37-22/h9,13,17-20,27H,4-8,10-12,14-16H2,1-3H3/t18-,19?,20-/m0/s1 |
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| InChIKey | ZTPJMJUIBIVVBU-WMEOFMBSSA-N |
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| XLogP | 2.89 |
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| TPSA | 128.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.66 |
| LogP ≤ 5 | 2.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Analyze ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate (CID 18598639) is ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate is CCOC(=O)CC[C@H](NC(CCCC(=O)c1cccs1)C(=O)OCC)C(=O)N1CCC[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is ZTPJMJUIBIVVBU-WMEOFMBSSA-N. The full InChI is InChI=1S/C26H38N2O8S/c1-4-34-23(30)15-14-18(24(31)28-16-8-11-20(28)26(33)36-6-3)27-19(25(32)35-5-2)10-7-12-21(29)22-13-9-17-37-22/h9,13,17-20,27H,4-8,10-12,14-16H2,1-3H3/t18-,19?,20-/m0/s1.
What are the key properties of ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 538.66 g/mol, XLogP of 2.89, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2S)-5-ethoxy-2-[(1-ethoxy-1,6-dioxo-6-thiophen-2-ylhexan-2-yl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 18598639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).