About (2S)-2-[[2-(2,3-diiminobutylimino)-2-(ethylamino)acetyl]-methylamino]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide
(2S)-2-[[2-(2,3-diiminobutylimino)-2-(ethylamino)acetyl]-methylamino]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide (PubChem CID 89257622) has the molecular formula C20H35N7O3
and a molecular weight of 421.55 g/mol. Its IUPAC name is (2S)-2-[[2-(2,3-diiminobutylimino)-2-(ethylamino)acetyl]-methylamino]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide.
Molecular Properties
| Compound Name | (2S)-2-[[2-(2,3-diiminobutylimino)-2-(ethylamino)acetyl]-methylamino]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide |
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| PubChem CID | 89257622 |
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| Molecular Formula | C20H35N7O3 |
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| Molecular Weight | 421.55 g/mol |
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| Exact Mass | 421.28 |
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| IUPAC Name | (2S)-2-[[2-(2,3-diiminobutylimino)-2-(ethylamino)acetyl]-methylamino]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide |
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| SMILES | [H]/N=C(C/N=C(\NCC)C(=O)N(C)[C@@H](CC)C(=O)NCC(=O)CN1CCCC1)\C(C)=N\[H] |
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| InChI | InChI=1S/C20H35N7O3/c1-5-17(19(29)25-11-15(28)13-27-9-7-8-10-27)26(4)20(30)18(23-6-2)24-12-16(22)14(3)21/h17,21-22H,5-13H2,1-4H3,(H,23,24)(H,25,29)/b21-14+,22-16-/t17-/m0/s1 |
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| InChIKey | RPTHIWPXFMRTBK-UMMGOLCLSA-N |
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| XLogP | 0.07 |
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| TPSA | 141.81 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 30 |
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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 | 421.55 |
| LogP ≤ 5 | 0.07 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 (2S)-2-[[2-(2,3-diiminobutylimino)-2-(ethylamino)acetyl]-methylamino]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide?
The IUPAC name of (2S)-2-[[2-(2,3-diiminobutylimino)-2-(ethylamino)acetyl]-methylamino]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide (CID 89257622) is (2S)-2-[[2-(2,3-diiminobutylimino)-2-(ethylamino)acetyl]-methylamino]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide.
What is the SMILES notation for (2S)-2-[[2-(2,3-diiminobutylimino)-2-(ethylamino)acetyl]-methylamino]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide?
The canonical SMILES for (2S)-2-[[2-(2,3-diiminobutylimino)-2-(ethylamino)acetyl]-methylamino]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide is [H]/N=C(C/N=C(\NCC)C(=O)N(C)[C@@H](CC)C(=O)NCC(=O)CN1CCCC1)\C(C)=N\[H].
What is the InChIKey of (2S)-2-[[2-(2,3-diiminobutylimino)-2-(ethylamino)acetyl]-methylamino]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide?
The InChIKey is RPTHIWPXFMRTBK-UMMGOLCLSA-N. The full InChI is InChI=1S/C20H35N7O3/c1-5-17(19(29)25-11-15(28)13-27-9-7-8-10-27)26(4)20(30)18(23-6-2)24-12-16(22)14(3)21/h17,21-22H,5-13H2,1-4H3,(H,23,24)(H,25,29)/b21-14+,22-16-/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,3-diiminobutylimino)-2-(ethylamino)acetyl]-methylamino]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide?
(2S)-2-[[2-(2,3-diiminobutylimino)-2-(ethylamino)acetyl]-methylamino]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide has a molecular weight of 421.55 g/mol, XLogP of 0.07, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,3-diiminobutylimino)-2-(ethylamino)acetyl]-methylamino]-N-(2-oxo-3-pyrrolidin-1-ylpropyl)butanamide is sourced from PubChem (CID 89257622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).