2-amino-3-oxo-3-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid
C28H35F6N7O5S — CID 146217746
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-amino-3-oxo-3-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid
SMILESNC(CS(=O)(=O)O)C(=O)NCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C28H35F6N7O5S/c29-27(30,31)19-3-1-17(2-4-19)5-11-37-25(43)21-9-14-41(21)23-15-22(38-26(39-23)28(32,33)34)40-12-7-18(8-13-40)6-10-36-24(42)20(35)16-47(44,45)46/h1-4,15,18,20-21H,5-14,16,35H2,(H,36,42)(H,37,43)(H,44,45,46)/t20?,21-/m0/s1
InChIKeyXOQAJLUYMHHTMC-LBAQZLPGSA-N
MW695.69 g/mol
LogP2.39
Rot. Bonds12
About 2-amino-3-oxo-3-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid
2-amino-3-oxo-3-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid (PubChem CID 146217746) has the molecular formula C28H35F6N7O5S and a molecular weight of 695.69 g/mol. Its IUPAC name is 2-amino-3-oxo-3-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid.
Molecular Properties
| Compound Name | 2-amino-3-oxo-3-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid |
|---|---|
| PubChem CID | 146217746 |
| Molecular Formula | C28H35F6N7O5S |
| Molecular Weight | 695.69 g/mol |
| Exact Mass | 695.23 |
| IUPAC Name | 2-amino-3-oxo-3-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid |
| SMILES | NC(CS(=O)(=O)O)C(=O)NCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1 |
| InChI | InChI=1S/C28H35F6N7O5S/c29-27(30,31)19-3-1-17(2-4-19)5-11-37-25(43)21-9-14-41(21)23-15-22(38-26(39-23)28(32,33)34)40-12-7-18(8-13-40)6-10-36-24(42)20(35)16-47(44,45)46/h1-4,15,18,20-21H,5-14,16,35H2,(H,36,42)(H,37,43)(H,44,45,46)/t20?,21-/m0/s1 |
| InChIKey | XOQAJLUYMHHTMC-LBAQZLPGSA-N |
| XLogP | 2.39 |
| TPSA | 170.85 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 47 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 695.69 |
| LogP ≤ 5 | 2.39 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-amino-3-oxo-3-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid?
The IUPAC name of 2-amino-3-oxo-3-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid (CID 146217746) is 2-amino-3-oxo-3-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid.
What is the SMILES notation for 2-amino-3-oxo-3-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid?
The canonical SMILES for 2-amino-3-oxo-3-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid is NC(CS(=O)(=O)O)C(=O)NCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-amino-3-oxo-3-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid?
The InChIKey is XOQAJLUYMHHTMC-LBAQZLPGSA-N. The full InChI is InChI=1S/C28H35F6N7O5S/c29-27(30,31)19-3-1-17(2-4-19)5-11-37-25(43)21-9-14-41(21)23-15-22(38-26(39-23)28(32,33)34)40-12-7-18(8-13-40)6-10-36-24(42)20(35)16-47(44,45)46/h1-4,15,18,20-21H,5-14,16,35H2,(H,36,42)(H,37,43)(H,44,45,46)/t20?,21-/m0/s1.
What are the key properties of 2-amino-3-oxo-3-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid?
2-amino-3-oxo-3-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid has a molecular weight of 695.69 g/mol, XLogP of 2.39, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-oxo-3-[2-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]ethylamino]propane-1-sulfonic acid is sourced from PubChem (CID 146217746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 146217746 — identifiers, structure, computed properties (public domain)
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