About (4R)-5-amino-2-[4-(5-chlorothiophen-2-yl)benzoyl]-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid
(4R)-5-amino-2-[4-(5-chlorothiophen-2-yl)benzoyl]-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 154499507) has the molecular formula C26H26ClFN2O4S
and a molecular weight of 517.02 g/mol. Its IUPAC name is (4R)-5-amino-2-[4-(5-chlorothiophen-2-yl)benzoyl]-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | (4R)-5-amino-2-[4-(5-chlorothiophen-2-yl)benzoyl]-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid |
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| PubChem CID | 154499507 |
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| Molecular Formula | C26H26ClFN2O4S |
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| Molecular Weight | 517.02 g/mol |
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| Exact Mass | 516.13 |
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| IUPAC Name | (4R)-5-amino-2-[4-(5-chlorothiophen-2-yl)benzoyl]-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid |
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| SMILES | CC(C)(Cc1ccc(F)cc1)N[C@H](CC(C(=O)O)C(=O)c1ccc(-c2ccc(Cl)s2)cc1)C(N)=O |
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| InChI | InChI=1S/C26H26ClFN2O4S/c1-26(2,14-15-3-9-18(28)10-4-15)30-20(24(29)32)13-19(25(33)34)23(31)17-7-5-16(6-8-17)21-11-12-22(27)35-21/h3-12,19-20,30H,13-14H2,1-2H3,(H2,29,32)(H,33,34)/t19?,20-/m1/s1 |
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| InChIKey | KOJZEMNZQSNCEH-GFOWMXPYSA-N |
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| XLogP | 4.95 |
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| TPSA | 109.49 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.02 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4R)-5-amino-2-[4-(5-chlorothiophen-2-yl)benzoyl]-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4R)-5-amino-2-[4-(5-chlorothiophen-2-yl)benzoyl]-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid (CID 154499507) is (4R)-5-amino-2-[4-(5-chlorothiophen-2-yl)benzoyl]-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-amino-2-[4-(5-chlorothiophen-2-yl)benzoyl]-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-amino-2-[4-(5-chlorothiophen-2-yl)benzoyl]-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid is CC(C)(Cc1ccc(F)cc1)N[C@H](CC(C(=O)O)C(=O)c1ccc(-c2ccc(Cl)s2)cc1)C(N)=O.
What is the InChIKey of (4R)-5-amino-2-[4-(5-chlorothiophen-2-yl)benzoyl]-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is KOJZEMNZQSNCEH-GFOWMXPYSA-N. The full InChI is InChI=1S/C26H26ClFN2O4S/c1-26(2,14-15-3-9-18(28)10-4-15)30-20(24(29)32)13-19(25(33)34)23(31)17-7-5-16(6-8-17)21-11-12-22(27)35-21/h3-12,19-20,30H,13-14H2,1-2H3,(H2,29,32)(H,33,34)/t19?,20-/m1/s1.
What are the key properties of (4R)-5-amino-2-[4-(5-chlorothiophen-2-yl)benzoyl]-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
(4R)-5-amino-2-[4-(5-chlorothiophen-2-yl)benzoyl]-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 517.02 g/mol, XLogP of 4.95, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-amino-2-[4-(5-chlorothiophen-2-yl)benzoyl]-4-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 154499507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).