About (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-hydroxy-5-phenylpentanamide
(2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-hydroxy-5-phenylpentanamide (PubChem CID 20657963) has the molecular formula C29H37N5O4
and a molecular weight of 519.65 g/mol. Its IUPAC name is (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-hydroxy-5-phenylpentanamide.
Molecular Properties
| Compound Name | (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-hydroxy-5-phenylpentanamide |
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| PubChem CID | 20657963 |
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| Molecular Formula | C29H37N5O4 |
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| Molecular Weight | 519.65 g/mol |
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| Exact Mass | 519.28 |
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| IUPAC Name | (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-hydroxy-5-phenylpentanamide |
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| SMILES | CC(C)CCC(=O)N([C@@H](CCCc1ccccc1)C(=O)NO)N(Cc1ccccc1)C(=O)Cn1ccnc1 |
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| InChI | InChI=1S/C29H37N5O4/c1-23(2)16-17-27(35)34(26(29(37)31-38)15-9-14-24-10-5-3-6-11-24)33(20-25-12-7-4-8-13-25)28(36)21-32-19-18-30-22-32/h3-8,10-13,18-19,22-23,26,38H,9,14-17,20-21H2,1-2H3,(H,31,37)/t26-/m0/s1 |
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| InChIKey | MSABCSXYIUQEPB-SANMLTNESA-N |
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| XLogP | 3.99 |
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| TPSA | 107.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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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 | 519.65 |
| LogP ≤ 5 | 3.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-hydroxy-5-phenylpentanamide?
The IUPAC name of (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-hydroxy-5-phenylpentanamide (CID 20657963) is (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-hydroxy-5-phenylpentanamide.
What is the SMILES notation for (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-hydroxy-5-phenylpentanamide?
The canonical SMILES for (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-hydroxy-5-phenylpentanamide is CC(C)CCC(=O)N([C@@H](CCCc1ccccc1)C(=O)NO)N(Cc1ccccc1)C(=O)Cn1ccnc1.
What is the InChIKey of (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-hydroxy-5-phenylpentanamide?
The InChIKey is MSABCSXYIUQEPB-SANMLTNESA-N. The full InChI is InChI=1S/C29H37N5O4/c1-23(2)16-17-27(35)34(26(29(37)31-38)15-9-14-24-10-5-3-6-11-24)33(20-25-12-7-4-8-13-25)28(36)21-32-19-18-30-22-32/h3-8,10-13,18-19,22-23,26,38H,9,14-17,20-21H2,1-2H3,(H,31,37)/t26-/m0/s1.
What are the key properties of (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-hydroxy-5-phenylpentanamide?
(2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-hydroxy-5-phenylpentanamide has a molecular weight of 519.65 g/mol, XLogP of 3.99, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-hydroxy-5-phenylpentanamide is sourced from PubChem (CID 20657963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).