About 3-[[3-(3-benzamido-4-morpholin-4-ylphenyl)phenyl]methyl-(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid
3-[[3-(3-benzamido-4-morpholin-4-ylphenyl)phenyl]methyl-(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid (PubChem CID 23770609) has the molecular formula C36H41N5O5
and a molecular weight of 623.75 g/mol. Its IUPAC name is 3-[[3-(3-benzamido-4-morpholin-4-ylphenyl)phenyl]methyl-(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[3-(3-benzamido-4-morpholin-4-ylphenyl)phenyl]methyl-(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid |
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| PubChem CID | 23770609 |
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| Molecular Formula | C36H41N5O5 |
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| Molecular Weight | 623.75 g/mol |
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| Exact Mass | 623.31 |
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| IUPAC Name | 3-[[3-(3-benzamido-4-morpholin-4-ylphenyl)phenyl]methyl-(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid |
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| SMILES | Cn1nc(C(C)(C)C)cc1C(=O)N(CCC(=O)O)Cc1cccc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccccc3)c2)c1 |
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| InChI | InChI=1S/C36H41N5O5/c1-36(2,3)32-23-31(39(4)38-32)35(45)41(16-15-33(42)43)24-25-9-8-12-27(21-25)28-13-14-30(40-17-19-46-20-18-40)29(22-28)37-34(44)26-10-6-5-7-11-26/h5-14,21-23H,15-20,24H2,1-4H3,(H,37,44)(H,42,43) |
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| InChIKey | IEADWSWKIXZHID-UHFFFAOYSA-N |
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| XLogP | 5.59 |
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| TPSA | 117.00 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 | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 623.75 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[3-(3-benzamido-4-morpholin-4-ylphenyl)phenyl]methyl-(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[[3-(3-benzamido-4-morpholin-4-ylphenyl)phenyl]methyl-(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid (CID 23770609) is 3-[[3-(3-benzamido-4-morpholin-4-ylphenyl)phenyl]methyl-(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[[3-(3-benzamido-4-morpholin-4-ylphenyl)phenyl]methyl-(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[[3-(3-benzamido-4-morpholin-4-ylphenyl)phenyl]methyl-(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid is Cn1nc(C(C)(C)C)cc1C(=O)N(CCC(=O)O)Cc1cccc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccccc3)c2)c1.
What is the InChIKey of 3-[[3-(3-benzamido-4-morpholin-4-ylphenyl)phenyl]methyl-(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid?
The InChIKey is IEADWSWKIXZHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O5/c1-36(2,3)32-23-31(39(4)38-32)35(45)41(16-15-33(42)43)24-25-9-8-12-27(21-25)28-13-14-30(40-17-19-46-20-18-40)29(22-28)37-34(44)26-10-6-5-7-11-26/h5-14,21-23H,15-20,24H2,1-4H3,(H,37,44)(H,42,43).
What are the key properties of 3-[[3-(3-benzamido-4-morpholin-4-ylphenyl)phenyl]methyl-(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid?
3-[[3-(3-benzamido-4-morpholin-4-ylphenyl)phenyl]methyl-(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid has a molecular weight of 623.75 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-benzamido-4-morpholin-4-ylphenyl)phenyl]methyl-(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 23770609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).