About ethyl N-[C-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate
ethyl N-[C-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate (PubChem CID 10279532) has the molecular formula C26H43N7O4
and a molecular weight of 517.68 g/mol. Its IUPAC name is ethyl N-[C-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate.
Molecular Properties
| Compound Name | ethyl N-[C-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate |
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| PubChem CID | 10279532 |
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| Molecular Formula | C26H43N7O4 |
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| Molecular Weight | 517.68 g/mol |
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| Exact Mass | 517.34 |
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| IUPAC Name | ethyl N-[C-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate |
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| SMILES | CCOC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CC[C@@H](NC(C)=O)C1 |
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| InChI | InChI=1S/C26H43N7O4/c1-4-37-25(36)30-24(33-13-10-21(17-33)28-19(2)34)29-22(16-20-8-6-5-7-9-20)23(35)31-26(18-27)11-14-32(3)15-12-26/h20-22H,4-17H2,1-3H3,(H,28,34)(H,31,35)(H,29,30,36)/t21-,22+/m1/s1 |
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| InChIKey | AUAPCPRGOMWTLP-YADHBBJMSA-N |
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| XLogP | 1.74 |
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| TPSA | 139.16 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 517.68 |
| LogP ≤ 5 | 1.74 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze ethyl N-[C-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl N-[C-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate?
The IUPAC name of ethyl N-[C-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate (CID 10279532) is ethyl N-[C-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[C-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[C-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate is CCOC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CC[C@@H](NC(C)=O)C1.
What is the InChIKey of ethyl N-[C-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate?
The InChIKey is AUAPCPRGOMWTLP-YADHBBJMSA-N. The full InChI is InChI=1S/C26H43N7O4/c1-4-37-25(36)30-24(33-13-10-21(17-33)28-19(2)34)29-22(16-20-8-6-5-7-9-20)23(35)31-26(18-27)11-14-32(3)15-12-26/h20-22H,4-17H2,1-3H3,(H,28,34)(H,31,35)(H,29,30,36)/t21-,22+/m1/s1.
What are the key properties of ethyl N-[C-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate?
ethyl N-[C-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate has a molecular weight of 517.68 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[C-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]carbonimidoyl]carbamate is sourced from PubChem (CID 10279532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).