2-methoxyethyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]-3H-pyran-2-yl]pentanoate

C37H42F3NO8S — CID 160697848

About 2-methoxyethyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]-3H-pyran-2-yl]pentanoate

2-methoxyethyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]-3H-pyran-2-yl]pentanoate (PubChem CID 160697848) has the molecular formula C37H42F3NO8S and a molecular weight of 717.80 g/mol. Its IUPAC name is 2-methoxyethyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]-3H-pyran-2-yl]pentanoate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]-3H-pyran-2-yl]pentanoate
• PubChem CID: 160697848
• Molecular Formula: C37H42F3NO8S
• Molecular Weight: 717.80 g/mol
• Exact Mass: 717.26
• IUPAC Name: 2-methoxyethyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]-3H-pyran-2-yl]pentanoate
• SMILES: CC[C@@H](C1=C(O)C[C@@](CCCCC(=O)OCCOC)(CCc2ccccc2)OC1=O)c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C37H42F3NO8S/c1-3-31(27-12-9-13-29(24-27)41-50(45,46)30-17-15-28(16-18-30)37(38,39)40)34-32(42)25-36(49-35(34)44,21-19-26-10-5-4-6-11-26)20-8-7-14-33(43)48-23-22-47-2/h4-6,9-13,15-18,24,31,41-42H,3,7-8,14,19-23,25H2,1-2H3/t31-,36-/m1/s1
• InChIKey: HBEFKLBBRUSGLQ-RRTCDKLQSA-N
• XLogP: 7.88
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.80
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]-3H-pyran-2-yl]pentanoate?

The IUPAC name of 2-methoxyethyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]-3H-pyran-2-yl]pentanoate (CID 160697848) is 2-methoxyethyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]-3H-pyran-2-yl]pentanoate.

What is the SMILES notation for 2-methoxyethyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]-3H-pyran-2-yl]pentanoate?

The canonical SMILES for 2-methoxyethyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]-3H-pyran-2-yl]pentanoate is CC[C@@H](C1=C(O)C[C@@](CCCCC(=O)OCCOC)(CCc2ccccc2)OC1=O)c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of 2-methoxyethyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]-3H-pyran-2-yl]pentanoate?

The InChIKey is HBEFKLBBRUSGLQ-RRTCDKLQSA-N. The full InChI is InChI=1S/C37H42F3NO8S/c1-3-31(27-12-9-13-29(24-27)41-50(45,46)30-17-15-28(16-18-30)37(38,39)40)34-32(42)25-36(49-35(34)44,21-19-26-10-5-4-6-11-26)20-8-7-14-33(43)48-23-22-47-2/h4-6,9-13,15-18,24,31,41-42H,3,7-8,14,19-23,25H2,1-2H3/t31-,36-/m1/s1.

What are the key properties of 2-methoxyethyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]-3H-pyran-2-yl]pentanoate?

2-methoxyethyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]-3H-pyran-2-yl]pentanoate has a molecular weight of 717.80 g/mol, XLogP of 7.88, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]-3H-pyran-2-yl]pentanoate is sourced from PubChem (CID 160697848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).