About [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 6-(5-chlorothiophen-2-yl)pyridine-3-carboxylate
[(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 6-(5-chlorothiophen-2-yl)pyridine-3-carboxylate (PubChem CID 87361185) has the molecular formula C25H26ClN3O4S
and a molecular weight of 500.02 g/mol. Its IUPAC name is [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 6-(5-chlorothiophen-2-yl)pyridine-3-carboxylate.
Molecular Properties
| Compound Name | [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 6-(5-chlorothiophen-2-yl)pyridine-3-carboxylate |
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| PubChem CID | 87361185 |
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| Molecular Formula | C25H26ClN3O4S |
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| Molecular Weight | 500.02 g/mol |
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| Exact Mass | 499.13 |
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| IUPAC Name | [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 6-(5-chlorothiophen-2-yl)pyridine-3-carboxylate |
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| SMILES | CC(C)(Cc1ccccc1)N[C@@H](CCC(N)=O)C(=O)OC(=O)c1ccc(-c2ccc(Cl)s2)nc1 |
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| InChI | InChI=1S/C25H26ClN3O4S/c1-25(2,14-16-6-4-3-5-7-16)29-19(10-13-22(27)30)24(32)33-23(31)17-8-9-18(28-15-17)20-11-12-21(26)34-20/h3-9,11-12,15,19,29H,10,13-14H2,1-2H3,(H2,27,30)/t19-/m0/s1 |
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| InChIKey | ZAFXOSDOWICMCB-IBGZPJMESA-N |
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| XLogP | 4.39 |
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| TPSA | 111.38 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 | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.02 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 6-(5-chlorothiophen-2-yl)pyridine-3-carboxylate?
The IUPAC name of [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 6-(5-chlorothiophen-2-yl)pyridine-3-carboxylate (CID 87361185) is [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 6-(5-chlorothiophen-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 6-(5-chlorothiophen-2-yl)pyridine-3-carboxylate?
The canonical SMILES for [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 6-(5-chlorothiophen-2-yl)pyridine-3-carboxylate is CC(C)(Cc1ccccc1)N[C@@H](CCC(N)=O)C(=O)OC(=O)c1ccc(-c2ccc(Cl)s2)nc1.
What is the InChIKey of [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 6-(5-chlorothiophen-2-yl)pyridine-3-carboxylate?
The InChIKey is ZAFXOSDOWICMCB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26ClN3O4S/c1-25(2,14-16-6-4-3-5-7-16)29-19(10-13-22(27)30)24(32)33-23(31)17-8-9-18(28-15-17)20-11-12-21(26)34-20/h3-9,11-12,15,19,29H,10,13-14H2,1-2H3,(H2,27,30)/t19-/m0/s1.
What are the key properties of [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 6-(5-chlorothiophen-2-yl)pyridine-3-carboxylate?
[(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 6-(5-chlorothiophen-2-yl)pyridine-3-carboxylate has a molecular weight of 500.02 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-amino-2-[(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoyl] 6-(5-chlorothiophen-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 87361185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).