About methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate (PubChem CID 18517993) has the molecular formula C28H31FN4O4
and a molecular weight of 506.58 g/mol. Its IUPAC name is methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate.
Molecular Properties
| Compound Name | methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate |
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| PubChem CID | 18517993 |
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| Molecular Formula | C28H31FN4O4 |
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| Molecular Weight | 506.58 g/mol |
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| Exact Mass | 506.23 |
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| IUPAC Name | methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate |
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| SMILES | COC(=O)CC(NC(=O)CNC(=O)CCCNc1cc(C)ccn1)c1ccc(-c2ccc(F)cc2)cc1 |
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| InChI | InChI=1S/C28H31FN4O4/c1-19-13-15-31-25(16-19)30-14-3-4-26(34)32-18-27(35)33-24(17-28(36)37-2)22-7-5-20(6-8-22)21-9-11-23(29)12-10-21/h5-13,15-16,24H,3-4,14,17-18H2,1-2H3,(H,30,31)(H,32,34)(H,33,35) |
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| InChIKey | HUGCMKBMMKOJTQ-UHFFFAOYSA-N |
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| XLogP | 3.93 |
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| TPSA | 109.42 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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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 | 506.58 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate (CID 18517993) is methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate is COC(=O)CC(NC(=O)CNC(=O)CCCNc1cc(C)ccn1)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?
The InChIKey is HUGCMKBMMKOJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-19-13-15-31-25(16-19)30-14-3-4-26(34)32-18-27(35)33-24(17-28(36)37-2)22-7-5-20(6-8-22)21-9-11-23(29)12-10-21/h5-13,15-16,24H,3-4,14,17-18H2,1-2H3,(H,30,31)(H,32,34)(H,33,35).
What are the key properties of methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate?
methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate has a molecular weight of 506.58 g/mol, XLogP of 3.93, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18517993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).