About tert-butyl 3-[[4-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-4-imino-2-methylbutyl]amino]butanoate
tert-butyl 3-[[4-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-4-imino-2-methylbutyl]amino]butanoate (PubChem CID 175238295) has the molecular formula C24H36FN5O4
and a molecular weight of 477.58 g/mol. Its IUPAC name is tert-butyl 3-[[4-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-4-imino-2-methylbutyl]amino]butanoate.
Molecular Properties
| Compound Name | tert-butyl 3-[[4-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-4-imino-2-methylbutyl]amino]butanoate |
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| PubChem CID | 175238295 |
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| Molecular Formula | C24H36FN5O4 |
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| Molecular Weight | 477.58 g/mol |
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| Exact Mass | 477.28 |
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| IUPAC Name | tert-butyl 3-[[4-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-4-imino-2-methylbutyl]amino]butanoate |
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| SMILES | [H]/N=C(\CC(C)CNC(C)CC(=O)OC(C)(C)C)c1cc(NC2CC2)c(C(=O)NNC=O)cc1F |
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| InChI | InChI=1S/C24H36FN5O4/c1-14(12-27-15(2)9-22(32)34-24(3,4)5)8-20(26)17-11-21(29-16-6-7-16)18(10-19(17)25)23(33)30-28-13-31/h10-11,13-16,26-27,29H,6-9,12H2,1-5H3,(H,28,31)(H,30,33)/b26-20+ |
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| InChIKey | RCVADKSDVACEJR-LHLOQNFPSA-N |
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| XLogP | 2.89 |
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| TPSA | 132.41 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 477.58 |
| LogP ≤ 5 | 2.89 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 tert-butyl 3-[[4-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-4-imino-2-methylbutyl]amino]butanoate?
The IUPAC name of tert-butyl 3-[[4-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-4-imino-2-methylbutyl]amino]butanoate (CID 175238295) is tert-butyl 3-[[4-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-4-imino-2-methylbutyl]amino]butanoate.
What is the SMILES notation for tert-butyl 3-[[4-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-4-imino-2-methylbutyl]amino]butanoate?
The canonical SMILES for tert-butyl 3-[[4-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-4-imino-2-methylbutyl]amino]butanoate is [H]/N=C(\CC(C)CNC(C)CC(=O)OC(C)(C)C)c1cc(NC2CC2)c(C(=O)NNC=O)cc1F.
What is the InChIKey of tert-butyl 3-[[4-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-4-imino-2-methylbutyl]amino]butanoate?
The InChIKey is RCVADKSDVACEJR-LHLOQNFPSA-N. The full InChI is InChI=1S/C24H36FN5O4/c1-14(12-27-15(2)9-22(32)34-24(3,4)5)8-20(26)17-11-21(29-16-6-7-16)18(10-19(17)25)23(33)30-28-13-31/h10-11,13-16,26-27,29H,6-9,12H2,1-5H3,(H,28,31)(H,30,33)/b26-20+.
What are the key properties of tert-butyl 3-[[4-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-4-imino-2-methylbutyl]amino]butanoate?
tert-butyl 3-[[4-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-4-imino-2-methylbutyl]amino]butanoate has a molecular weight of 477.58 g/mol, XLogP of 2.89, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[5-(cyclopropylamino)-2-fluoro-4-(formamidocarbamoyl)phenyl]-4-imino-2-methylbutyl]amino]butanoate is sourced from PubChem (CID 175238295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).