About (2S)-5-cyclohexyl-N-hydroxy-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]pentanamide
(2S)-5-cyclohexyl-N-hydroxy-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]pentanamide (PubChem CID 20658020) has the molecular formula C30H45N5O4
and a molecular weight of 539.72 g/mol. Its IUPAC name is (2S)-5-cyclohexyl-N-hydroxy-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]pentanamide.
Molecular Properties
| Compound Name | (2S)-5-cyclohexyl-N-hydroxy-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]pentanamide |
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| PubChem CID | 20658020 |
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| Molecular Formula | C30H45N5O4 |
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| Molecular Weight | 539.72 g/mol |
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| Exact Mass | 539.35 |
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| IUPAC Name | (2S)-5-cyclohexyl-N-hydroxy-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]pentanamide |
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| SMILES | CC(C)CCC(=O)N([C@@H](CCCC1CCCCC1)C(=O)NO)N(CCc1ccccc1)C(=O)Cn1ccnc1 |
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| InChI | InChI=1S/C30H45N5O4/c1-24(2)16-17-28(36)35(27(30(38)32-39)15-9-14-25-10-5-3-6-11-25)34(20-18-26-12-7-4-8-13-26)29(37)22-33-21-19-31-23-33/h4,7-8,12-13,19,21,23-25,27,39H,3,5-6,9-11,14-18,20,22H2,1-2H3,(H,32,38)/t27-/m0/s1 |
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| InChIKey | INCUWINQRIDCIW-MHZLTWQESA-N |
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| XLogP | 4.76 |
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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 | 14 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.72 |
| LogP ≤ 5 | 4.76 |
| 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)-5-cyclohexyl-N-hydroxy-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]pentanamide?
The IUPAC name of (2S)-5-cyclohexyl-N-hydroxy-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]pentanamide (CID 20658020) is (2S)-5-cyclohexyl-N-hydroxy-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]pentanamide.
What is the SMILES notation for (2S)-5-cyclohexyl-N-hydroxy-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]pentanamide?
The canonical SMILES for (2S)-5-cyclohexyl-N-hydroxy-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]pentanamide is CC(C)CCC(=O)N([C@@H](CCCC1CCCCC1)C(=O)NO)N(CCc1ccccc1)C(=O)Cn1ccnc1.
What is the InChIKey of (2S)-5-cyclohexyl-N-hydroxy-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]pentanamide?
The InChIKey is INCUWINQRIDCIW-MHZLTWQESA-N. The full InChI is InChI=1S/C30H45N5O4/c1-24(2)16-17-28(36)35(27(30(38)32-39)15-9-14-25-10-5-3-6-11-25)34(20-18-26-12-7-4-8-13-26)29(37)22-33-21-19-31-23-33/h4,7-8,12-13,19,21,23-25,27,39H,3,5-6,9-11,14-18,20,22H2,1-2H3,(H,32,38)/t27-/m0/s1.
What are the key properties of (2S)-5-cyclohexyl-N-hydroxy-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]pentanamide?
(2S)-5-cyclohexyl-N-hydroxy-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]pentanamide has a molecular weight of 539.72 g/mol, XLogP of 4.76, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-cyclohexyl-N-hydroxy-2-[[(2-imidazol-1-ylacetyl)-(2-phenylethyl)amino]-(4-methylpentanoyl)amino]pentanamide is sourced from PubChem (CID 20658020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).