About 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid
2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid (PubChem CID 87661897) has the molecular formula C26H34FN3O4S
and a molecular weight of 503.64 g/mol. Its IUPAC name is 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid.
Molecular Properties
| Compound Name | 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid |
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| PubChem CID | 87661897 |
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| Molecular Formula | C26H34FN3O4S |
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| Molecular Weight | 503.64 g/mol |
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| Exact Mass | 503.23 |
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| IUPAC Name | 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid |
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| SMILES | CCC(C(=O)O)N1CCN(C/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)C(=O)C1 |
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| InChI | InChI=1S/C26H34FN3O4S/c1-2-21(26(33)34)29-14-13-28(23(31)16-29)11-9-18-15-30(12-10-22(18)35)24(25(32)17-7-8-17)19-5-3-4-6-20(19)27/h3-6,9,17,21-22,24,35H,2,7-8,10-16H2,1H3,(H,33,34)/b18-9- |
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| InChIKey | JWBUFDITJPOBDR-NVMNQCDNSA-N |
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| XLogP | 2.78 |
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| TPSA | 81.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 503.64 |
| LogP ≤ 5 | 2.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid?
The IUPAC name of 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid (CID 87661897) is 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid.
What is the SMILES notation for 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid?
The canonical SMILES for 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid is CCC(C(=O)O)N1CCN(C/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)C(=O)C1.
What is the InChIKey of 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid?
The InChIKey is JWBUFDITJPOBDR-NVMNQCDNSA-N. The full InChI is InChI=1S/C26H34FN3O4S/c1-2-21(26(33)34)29-14-13-28(23(31)16-29)11-9-18-15-30(12-10-22(18)35)24(25(32)17-7-8-17)19-5-3-4-6-20(19)27/h3-6,9,17,21-22,24,35H,2,7-8,10-16H2,1H3,(H,33,34)/b18-9-.
What are the key properties of 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid?
2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid has a molecular weight of 503.64 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid is sourced from PubChem (CID 87661897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).