About amino-[2-(cyclopropylamino)-5-fluoro-4-[3-methyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]butanimidoyl]benzoyl]carbamic acid
amino-[2-(cyclopropylamino)-5-fluoro-4-[3-methyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]butanimidoyl]benzoyl]carbamic acid (PubChem CID 175240124) has the molecular formula C24H36FN5O5
and a molecular weight of 493.58 g/mol. Its IUPAC name is amino-[2-(cyclopropylamino)-5-fluoro-4-[3-methyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]butanimidoyl]benzoyl]carbamic acid.
Molecular Properties
| Compound Name | amino-[2-(cyclopropylamino)-5-fluoro-4-[3-methyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]butanimidoyl]benzoyl]carbamic acid |
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| PubChem CID | 175240124 |
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| Molecular Formula | C24H36FN5O5 |
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| Molecular Weight | 493.58 g/mol |
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| Exact Mass | 493.27 |
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| IUPAC Name | amino-[2-(cyclopropylamino)-5-fluoro-4-[3-methyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]butanimidoyl]benzoyl]carbamic acid |
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| SMILES | [H]/N=C(\CC(C)CNC(C)CC(=O)OC(C)(C)C)c1cc(NC2CC2)c(C(=O)N(N)C(=O)O)cc1F |
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| InChI | InChI=1S/C24H36FN5O5/c1-13(12-28-14(2)9-21(31)35-24(3,4)5)8-19(26)16-11-20(29-15-6-7-15)17(10-18(16)25)22(32)30(27)23(33)34/h10-11,13-15,26,28-29H,6-9,12,27H2,1-5H3,(H,33,34)/b26-19+ |
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| InChIKey | HZWHOKRYEWLIBF-LGUFXXKBSA-N |
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| XLogP | 3.50 |
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| TPSA | 157.84 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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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 | 493.58 |
| LogP ≤ 5 | 3.50 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 amino-[2-(cyclopropylamino)-5-fluoro-4-[3-methyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]butanimidoyl]benzoyl]carbamic acid?
The IUPAC name of amino-[2-(cyclopropylamino)-5-fluoro-4-[3-methyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]butanimidoyl]benzoyl]carbamic acid (CID 175240124) is amino-[2-(cyclopropylamino)-5-fluoro-4-[3-methyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]butanimidoyl]benzoyl]carbamic acid.
What is the SMILES notation for amino-[2-(cyclopropylamino)-5-fluoro-4-[3-methyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]butanimidoyl]benzoyl]carbamic acid?
The canonical SMILES for amino-[2-(cyclopropylamino)-5-fluoro-4-[3-methyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]butanimidoyl]benzoyl]carbamic acid is [H]/N=C(\CC(C)CNC(C)CC(=O)OC(C)(C)C)c1cc(NC2CC2)c(C(=O)N(N)C(=O)O)cc1F.
What is the InChIKey of amino-[2-(cyclopropylamino)-5-fluoro-4-[3-methyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]butanimidoyl]benzoyl]carbamic acid?
The InChIKey is HZWHOKRYEWLIBF-LGUFXXKBSA-N. The full InChI is InChI=1S/C24H36FN5O5/c1-13(12-28-14(2)9-21(31)35-24(3,4)5)8-19(26)16-11-20(29-15-6-7-15)17(10-18(16)25)22(32)30(27)23(33)34/h10-11,13-15,26,28-29H,6-9,12,27H2,1-5H3,(H,33,34)/b26-19+.
What are the key properties of amino-[2-(cyclopropylamino)-5-fluoro-4-[3-methyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]butanimidoyl]benzoyl]carbamic acid?
amino-[2-(cyclopropylamino)-5-fluoro-4-[3-methyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]butanimidoyl]benzoyl]carbamic acid has a molecular weight of 493.58 g/mol, XLogP of 3.50, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[2-(cyclopropylamino)-5-fluoro-4-[3-methyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]amino]butanimidoyl]benzoyl]carbamic acid is sourced from PubChem (CID 175240124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).