About 3-[2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-(1-phenylethylamino)pentanoic acid
3-[2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-(1-phenylethylamino)pentanoic acid (PubChem CID 89257625) has the molecular formula C26H35N7O6
and a molecular weight of 541.61 g/mol. Its IUPAC name is 3-[2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-(1-phenylethylamino)pentanoic acid.
Molecular Properties
| Compound Name | 3-[2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-(1-phenylethylamino)pentanoic acid |
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| PubChem CID | 89257625 |
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| Molecular Formula | C26H35N7O6 |
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| Molecular Weight | 541.61 g/mol |
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| Exact Mass | 541.26 |
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| IUPAC Name | 3-[2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-(1-phenylethylamino)pentanoic acid |
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| SMILES | [H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CNC(C)c2ccccc2)c1=O)\C(C)=N/OC |
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| InChI | InChI=1S/C26H35N7O6/c1-5-21(33-12-11-28-24(26(33)38)30-14-19(27)17(3)32-39-4)25(37)31-20(13-23(35)36)22(34)15-29-16(2)18-9-7-6-8-10-18/h6-12,16,20-21,27,29H,5,13-15H2,1-4H3,(H,28,30)(H,31,37)(H,35,36)/b27-19-,32-17- |
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| InChIKey | PZEGUTQZKQHGEH-CYLIJGNNSA-N |
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| XLogP | 1.53 |
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| TPSA | 187.86 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.61 |
| LogP ≤ 5 | 1.53 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 3-[2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-(1-phenylethylamino)pentanoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-(1-phenylethylamino)pentanoic acid?
The IUPAC name of 3-[2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-(1-phenylethylamino)pentanoic acid (CID 89257625) is 3-[2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-(1-phenylethylamino)pentanoic acid.
What is the SMILES notation for 3-[2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-(1-phenylethylamino)pentanoic acid?
The canonical SMILES for 3-[2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-(1-phenylethylamino)pentanoic acid is [H]/N=C(CNc1nccn(C(CC)C(=O)NC(CC(=O)O)C(=O)CNC(C)c2ccccc2)c1=O)\C(C)=N/OC.
What is the InChIKey of 3-[2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-(1-phenylethylamino)pentanoic acid?
The InChIKey is PZEGUTQZKQHGEH-CYLIJGNNSA-N. The full InChI is InChI=1S/C26H35N7O6/c1-5-21(33-12-11-28-24(26(33)38)30-14-19(27)17(3)32-39-4)25(37)31-20(13-23(35)36)22(34)15-29-16(2)18-9-7-6-8-10-18/h6-12,16,20-21,27,29H,5,13-15H2,1-4H3,(H,28,30)(H,31,37)(H,35,36)/b27-19-,32-17-.
What are the key properties of 3-[2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-(1-phenylethylamino)pentanoic acid?
3-[2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-(1-phenylethylamino)pentanoic acid has a molecular weight of 541.61 g/mol, XLogP of 1.53, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[(3Z)-2-imino-3-methoxyiminobutyl]amino]-2-oxopyrazin-1-yl]butanoylamino]-4-oxo-5-(1-phenylethylamino)pentanoic acid is sourced from PubChem (CID 89257625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).