(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-[4-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]carbamoyl]azanium

C36H36F4N4O7S+2 — CID 87848646

About (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-[4-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]carbamoyl]azanium

(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-[4-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]carbamoyl]azanium (PubChem CID 87848646) has the molecular formula C36H36F4N4O7S+2 and a molecular weight of 744.76 g/mol. Its IUPAC name is (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-[4-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]carbamoyl]azanium.

Molecular Properties

• Compound Name: (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-[4-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]carbamoyl]azanium
• PubChem CID: 87848646
• Molecular Formula: C36H36F4N4O7S+2
• Molecular Weight: 744.76 g/mol
• Exact Mass: 744.22
• IUPAC Name: (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-[4-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]carbamoyl]azanium
• SMILES: C[N+]1(Cc2ccc(F)cc2)CCC/C(=[N+](\C(=O)Nc2ccc(OS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)[C@@H](Cc2ccc(O)cc2)C(N)=O)C1
• InChI: InChI=1S/C36H34F4N4O7S/c1-44(22-25-4-8-26(37)9-5-25)20-2-3-28(23-44)43(33(34(41)46)21-24-6-12-29(45)13-7-24)35(47)42-27-10-14-31(15-11-27)51-52(48,49)32-18-16-30(17-19-32)50-36(38,39)40/h4-19,33H,2-3,20-23H2,1H3,(H2-2,41,42,45,46,47)/p+2/b43-28+/t33-,44?/m0/s1
• InChIKey: WJGCUSGBDQHWCV-IEAUEJLXSA-P
• XLogP: 5.72
• TPSA: 148.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.76
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-[4-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]carbamoyl]azanium?

The IUPAC name of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-[4-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]carbamoyl]azanium (CID 87848646) is (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-[4-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]carbamoyl]azanium.

What is the SMILES notation for (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-[4-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]carbamoyl]azanium?

The canonical SMILES for (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-[4-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]carbamoyl]azanium is C[N+]1(Cc2ccc(F)cc2)CCC/C(=[N+](\C(=O)Nc2ccc(OS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)[C@@H](Cc2ccc(O)cc2)C(N)=O)C1.

What is the InChIKey of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-[4-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]carbamoyl]azanium?

The InChIKey is WJGCUSGBDQHWCV-IEAUEJLXSA-P. The full InChI is InChI=1S/C36H34F4N4O7S/c1-44(22-25-4-8-26(37)9-5-25)20-2-3-28(23-44)43(33(34(41)46)21-24-6-12-29(45)13-7-24)35(47)42-27-10-14-31(15-11-27)51-52(48,49)32-18-16-30(17-19-32)50-36(38,39)40/h4-19,33H,2-3,20-23H2,1H3,(H2-2,41,42,45,46,47)/p+2/b43-28+/t33-,44?/m0/s1.

What are the key properties of (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-[4-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]carbamoyl]azanium?

(E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-[4-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]carbamoyl]azanium has a molecular weight of 744.76 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-ylidene]-[[4-[4-(trifluoromethoxy)phenyl]sulfonyloxyphenyl]carbamoyl]azanium is sourced from PubChem (CID 87848646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).