About methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate
methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate (PubChem CID 68832101) has the molecular formula C27H28N4O6
and a molecular weight of 504.54 g/mol. Its IUPAC name is methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate.
Molecular Properties
| Compound Name | methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate |
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| PubChem CID | 68832101 |
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| Molecular Formula | C27H28N4O6 |
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| Molecular Weight | 504.54 g/mol |
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| Exact Mass | 504.20 |
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| IUPAC Name | methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate |
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| SMILES | COC(=O)C(=Cc1ccc(C#N)cc1OCCNC(=O)c1ccc(C(=O)N2CCCC2)cc1)CC(N)=O |
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| InChI | InChI=1S/C27H28N4O6/c1-36-27(35)22(16-24(29)32)15-21-5-4-18(17-28)14-23(21)37-13-10-30-25(33)19-6-8-20(9-7-19)26(34)31-11-2-3-12-31/h4-9,14-15H,2-3,10-13,16H2,1H3,(H2,29,32)(H,30,33) |
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| InChIKey | ATFDPGOEDYJXIC-UHFFFAOYSA-N |
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| XLogP | 2.03 |
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| TPSA | 151.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.54 |
| LogP ≤ 5 | 2.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate?
The IUPAC name of methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate (CID 68832101) is methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate.
What is the SMILES notation for methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate?
The canonical SMILES for methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate is COC(=O)C(=Cc1ccc(C#N)cc1OCCNC(=O)c1ccc(C(=O)N2CCCC2)cc1)CC(N)=O.
What is the InChIKey of methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate?
The InChIKey is ATFDPGOEDYJXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6/c1-36-27(35)22(16-24(29)32)15-21-5-4-18(17-28)14-23(21)37-13-10-30-25(33)19-6-8-20(9-7-19)26(34)31-11-2-3-12-31/h4-9,14-15H,2-3,10-13,16H2,1H3,(H2,29,32)(H,30,33).
What are the key properties of methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate?
methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate has a molecular weight of 504.54 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[[4-cyano-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]methylidene]-4-oxobutanoate is sourced from PubChem (CID 68832101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).