About ethyl 2-[[2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-cyclopropylamino]acetate
ethyl 2-[[2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-cyclopropylamino]acetate (PubChem CID 20640423) has the molecular formula C26H37N5O3
and a molecular weight of 467.61 g/mol. Its IUPAC name is ethyl 2-[[2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-cyclopropylamino]acetate.
Molecular Properties
| Compound Name | ethyl 2-[[2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-cyclopropylamino]acetate |
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| PubChem CID | 20640423 |
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| Molecular Formula | C26H37N5O3 |
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| Molecular Weight | 467.61 g/mol |
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| Exact Mass | 467.29 |
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| IUPAC Name | ethyl 2-[[2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-cyclopropylamino]acetate |
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| SMILES | [H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)CN(CC(=O)OCC)C3CC3)n(CC)c2c1 |
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| InChI | InChI=1S/C26H37N5O3/c1-3-30-22(14-18-7-8-19(26(27)28)15-23(18)30)12-11-21-6-5-13-31(21)24(32)16-29(20-9-10-20)17-25(33)34-4-2/h7-8,14-15,20-21H,3-6,9-13,16-17H2,1-2H3,(H3,27,28)/t21-/m0/s1 |
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| InChIKey | UDXHDKFUIFOFSV-NRFANRHFSA-N |
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| XLogP | 2.90 |
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| TPSA | 104.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 467.61 |
| LogP ≤ 5 | 2.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[[2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-cyclopropylamino]acetate?
The IUPAC name of ethyl 2-[[2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-cyclopropylamino]acetate (CID 20640423) is ethyl 2-[[2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-cyclopropylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-cyclopropylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-cyclopropylamino]acetate is [H]/N=C(\N)c1ccc2cc(CC[C@@H]3CCCN3C(=O)CN(CC(=O)OCC)C3CC3)n(CC)c2c1.
What is the InChIKey of ethyl 2-[[2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-cyclopropylamino]acetate?
The InChIKey is UDXHDKFUIFOFSV-NRFANRHFSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-3-30-22(14-18-7-8-19(26(27)28)15-23(18)30)12-11-21-6-5-13-31(21)24(32)16-29(20-9-10-20)17-25(33)34-4-2/h7-8,14-15,20-21H,3-6,9-13,16-17H2,1-2H3,(H3,27,28)/t21-/m0/s1.
What are the key properties of ethyl 2-[[2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-cyclopropylamino]acetate?
ethyl 2-[[2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-cyclopropylamino]acetate has a molecular weight of 467.61 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2S)-2-[2-(6-carbamimidoyl-1-ethylindol-2-yl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-cyclopropylamino]acetate is sourced from PubChem (CID 20640423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).