About ethyl 2-[1-[[2-[2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]carbamoyloxy]ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate
ethyl 2-[1-[[2-[2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]carbamoyloxy]ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate (PubChem CID 58607757) has the molecular formula C25H41N3O8S2
and a molecular weight of 575.75 g/mol. Its IUPAC name is ethyl 2-[1-[[2-[2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]carbamoyloxy]ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate.
Molecular Properties
| Compound Name | ethyl 2-[1-[[2-[2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]carbamoyloxy]ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate |
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| PubChem CID | 58607757 |
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| Molecular Formula | C25H41N3O8S2 |
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| Molecular Weight | 575.75 g/mol |
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| Exact Mass | 575.23 |
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| IUPAC Name | ethyl 2-[1-[[2-[2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]carbamoyloxy]ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate |
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| SMILES | CCOC(=O)CC1(CNC(=O)OCCSSCCOC(=O)NC(=O)C(CC)N2CCCC2=O)CCCCC1 |
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| InChI | InChI=1S/C25H41N3O8S2/c1-3-19(28-12-8-9-20(28)29)22(31)27-24(33)36-14-16-38-37-15-13-35-23(32)26-18-25(10-6-5-7-11-25)17-21(30)34-4-2/h19H,3-18H2,1-2H3,(H,26,32)(H,27,31,33) |
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| InChIKey | ZQRHSWFKVBLWJH-UHFFFAOYSA-N |
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| XLogP | 3.65 |
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| TPSA | 140.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 575.75 |
| LogP ≤ 5 | 3.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[1-[[2-[2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]carbamoyloxy]ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-[[2-[2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]carbamoyloxy]ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate (CID 58607757) is ethyl 2-[1-[[2-[2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]carbamoyloxy]ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-[[2-[2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]carbamoyloxy]ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-[[2-[2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]carbamoyloxy]ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate is CCOC(=O)CC1(CNC(=O)OCCSSCCOC(=O)NC(=O)C(CC)N2CCCC2=O)CCCCC1.
What is the InChIKey of ethyl 2-[1-[[2-[2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]carbamoyloxy]ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate?
The InChIKey is ZQRHSWFKVBLWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O8S2/c1-3-19(28-12-8-9-20(28)29)22(31)27-24(33)36-14-16-38-37-15-13-35-23(32)26-18-25(10-6-5-7-11-25)17-21(30)34-4-2/h19H,3-18H2,1-2H3,(H,26,32)(H,27,31,33).
What are the key properties of ethyl 2-[1-[[2-[2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]carbamoyloxy]ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate?
ethyl 2-[1-[[2-[2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]carbamoyloxy]ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate has a molecular weight of 575.75 g/mol, XLogP of 3.65, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[2-[2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]carbamoyloxy]ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 58607757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).