About (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpentanamide
(2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpentanamide (PubChem CID 20657967) has the molecular formula C34H45N5O5
and a molecular weight of 603.76 g/mol. Its IUPAC name is (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpentanamide.
Molecular Properties
| Compound Name | (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpentanamide |
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| PubChem CID | 20657967 |
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| Molecular Formula | C34H45N5O5 |
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| Molecular Weight | 603.76 g/mol |
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| Exact Mass | 603.34 |
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| IUPAC Name | (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpentanamide |
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| SMILES | CC(C)CCC(=O)N([C@@H](CCCc1ccccc1)C(=O)NO[C@@H]1CCCCO1)N(Cc1ccccc1)C(=O)Cn1ccnc1 |
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| InChI | InChI=1S/C34H45N5O5/c1-27(2)19-20-31(40)39(38(24-29-14-7-4-8-15-29)32(41)25-37-22-21-35-26-37)30(17-11-16-28-12-5-3-6-13-28)34(42)36-44-33-18-9-10-23-43-33/h3-8,12-15,21-22,26-27,30,33H,9-11,16-20,23-25H2,1-2H3,(H,36,42)/t30-,33+/m0/s1 |
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| InChIKey | BQJNHBDDBQLKSK-BZKUTMRRSA-N |
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| XLogP | 5.06 |
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| TPSA | 106.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.76 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'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-[(2R)-oxan-2-yl]oxy-5-phenylpentanamide?
The IUPAC name of (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpentanamide (CID 20657967) is (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpentanamide.
What is the SMILES notation for (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpentanamide?
The canonical SMILES for (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpentanamide is CC(C)CCC(=O)N([C@@H](CCCc1ccccc1)C(=O)NO[C@@H]1CCCCO1)N(Cc1ccccc1)C(=O)Cn1ccnc1.
What is the InChIKey of (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpentanamide?
The InChIKey is BQJNHBDDBQLKSK-BZKUTMRRSA-N. The full InChI is InChI=1S/C34H45N5O5/c1-27(2)19-20-31(40)39(38(24-29-14-7-4-8-15-29)32(41)25-37-22-21-35-26-37)30(17-11-16-28-12-5-3-6-13-28)34(42)36-44-33-18-9-10-23-43-33/h3-8,12-15,21-22,26-27,30,33H,9-11,16-20,23-25H2,1-2H3,(H,36,42)/t30-,33+/m0/s1.
What are the key properties of (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpentanamide?
(2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpentanamide has a molecular weight of 603.76 g/mol, XLogP of 5.06, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[benzyl-(2-imidazol-1-ylacetyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpentanamide is sourced from PubChem (CID 20657967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).