About [(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]butan-2-yl] N-phenylcarbamate
[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]butan-2-yl] N-phenylcarbamate (PubChem CID 162577838) has the molecular formula C26H27F3N4O5
and a molecular weight of 532.52 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]butan-2-yl] N-phenylcarbamate.
Molecular Properties
| Compound Name | [(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]butan-2-yl] N-phenylcarbamate |
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| PubChem CID | 162577838 |
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| Molecular Formula | C26H27F3N4O5 |
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| Molecular Weight | 532.52 g/mol |
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| Exact Mass | 532.19 |
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| IUPAC Name | [(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]butan-2-yl] N-phenylcarbamate |
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| SMILES | CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)N[C@@H](C)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1 |
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| InChI | InChI=1S/C26H27F3N4O5/c1-16(2)23(38-25(36)31-18-10-6-4-7-11-18)24(35)30-17(3)20(34)15-37-22-14-21(26(27,28)29)32-33(22)19-12-8-5-9-13-19/h4-14,16-17,23H,15H2,1-3H3,(H,30,35)(H,31,36)/t17-,23-/m0/s1 |
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| InChIKey | QLRZEMSDFIEGJN-SBUREZEXSA-N |
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| XLogP | 4.62 |
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| TPSA | 111.55 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 532.52 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]butan-2-yl] N-phenylcarbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]butan-2-yl] N-phenylcarbamate?
The IUPAC name of [(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]butan-2-yl] N-phenylcarbamate (CID 162577838) is [(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]butan-2-yl] N-phenylcarbamate.
What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]butan-2-yl] N-phenylcarbamate?
The canonical SMILES for [(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]butan-2-yl] N-phenylcarbamate is CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)N[C@@H](C)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of [(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]butan-2-yl] N-phenylcarbamate?
The InChIKey is QLRZEMSDFIEGJN-SBUREZEXSA-N. The full InChI is InChI=1S/C26H27F3N4O5/c1-16(2)23(38-25(36)31-18-10-6-4-7-11-18)24(35)30-17(3)20(34)15-37-22-14-21(26(27,28)29)32-33(22)19-12-8-5-9-13-19/h4-14,16-17,23H,15H2,1-3H3,(H,30,35)(H,31,36)/t17-,23-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]butan-2-yl] N-phenylcarbamate?
[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]butan-2-yl] N-phenylcarbamate has a molecular weight of 532.52 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxo-4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxybutan-2-yl]amino]butan-2-yl] N-phenylcarbamate is sourced from PubChem (CID 162577838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).