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

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).