About 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-phenylhexanoic acid
6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-phenylhexanoic acid (PubChem CID 162648082) has the molecular formula C31H40FN3O4
and a molecular weight of 537.68 g/mol. Its IUPAC name is 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-phenylhexanoic acid.
Molecular Properties
| Compound Name | 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-phenylhexanoic acid |
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| PubChem CID | 162648082 |
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| Molecular Formula | C31H40FN3O4 |
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| Molecular Weight | 537.68 g/mol |
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| Exact Mass | 537.30 |
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| IUPAC Name | 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-phenylhexanoic acid |
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| SMILES | Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CC(CCC(=O)O)c1ccccc1 |
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| InChI | InChI=1S/C31H40FN3O4/c1-21-19-34(14-15-35(21)31(39)24-10-6-7-11-24)20-26-16-27(32)18-28(22(26)2)33-29(36)17-25(12-13-30(37)38)23-8-4-3-5-9-23/h3-5,8-9,16,18,21,24-25H,6-7,10-15,17,19-20H2,1-2H3,(H,33,36)(H,37,38)/t21-,25?/m0/s1 |
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| InChIKey | QWWVLVFAUPECRR-BWDMCYIDSA-N |
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| XLogP | 5.33 |
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| TPSA | 89.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.68 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-phenylhexanoic acid?
The IUPAC name of 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-phenylhexanoic acid (CID 162648082) is 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-phenylhexanoic acid.
What is the SMILES notation for 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-phenylhexanoic acid?
The canonical SMILES for 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-phenylhexanoic acid is Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CC(CCC(=O)O)c1ccccc1.
What is the InChIKey of 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-phenylhexanoic acid?
The InChIKey is QWWVLVFAUPECRR-BWDMCYIDSA-N. The full InChI is InChI=1S/C31H40FN3O4/c1-21-19-34(14-15-35(21)31(39)24-10-6-7-11-24)20-26-16-27(32)18-28(22(26)2)33-29(36)17-25(12-13-30(37)38)23-8-4-3-5-9-23/h3-5,8-9,16,18,21,24-25H,6-7,10-15,17,19-20H2,1-2H3,(H,33,36)(H,37,38)/t21-,25?/m0/s1.
What are the key properties of 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-phenylhexanoic acid?
6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-phenylhexanoic acid has a molecular weight of 537.68 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylanilino]-6-oxo-4-phenylhexanoic acid is sourced from PubChem (CID 162648082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).