[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-methyl-5-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl acetate

C28H42N2O7S — CID 69199327

About [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-methyl-5-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl acetate

[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-methyl-5-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl acetate (PubChem CID 69199327) has the molecular formula C28H42N2O7S and a molecular weight of 550.72 g/mol. Its IUPAC name is [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-methyl-5-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-methyl-5-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl acetate
• PubChem CID: 69199327
• Molecular Formula: C28H42N2O7S
• Molecular Weight: 550.72 g/mol
• Exact Mass: 550.27
• IUPAC Name: [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-methyl-5-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl acetate
• SMILES: CC(=O)OCc1cc([C@@H](O)CNCCCCCCOCCCCc2cc(C)cc(S(N)(=O)=O)c2)ccc1O
• InChI: InChI=1S/C28H42N2O7S/c1-21-15-23(17-26(16-21)38(29,34)35)9-5-8-14-36-13-7-4-3-6-12-30-19-28(33)24-10-11-27(32)25(18-24)20-37-22(2)31/h10-11,15-18,28,30,32-33H,3-9,12-14,19-20H2,1-2H3,(H2,29,34,35)/t28-/m0/s1
• InChIKey: BSVYCXONSFUELZ-NDEPHWFRSA-N
• XLogP: 3.63
• TPSA: 148.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.72
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
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-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-methyl-5-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl acetate?

The IUPAC name of [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-methyl-5-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl acetate (CID 69199327) is [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-methyl-5-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl acetate.

What is the SMILES notation for [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-methyl-5-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl acetate?

The canonical SMILES for [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-methyl-5-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl acetate is CC(=O)OCc1cc([C@@H](O)CNCCCCCCOCCCCc2cc(C)cc(S(N)(=O)=O)c2)ccc1O.

What is the InChIKey of [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-methyl-5-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl acetate?

The InChIKey is BSVYCXONSFUELZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H42N2O7S/c1-21-15-23(17-26(16-21)38(29,34)35)9-5-8-14-36-13-7-4-3-6-12-30-19-28(33)24-10-11-27(32)25(18-24)20-37-22(2)31/h10-11,15-18,28,30,32-33H,3-9,12-14,19-20H2,1-2H3,(H2,29,34,35)/t28-/m0/s1.

What are the key properties of [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-methyl-5-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl acetate?

[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-methyl-5-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl acetate has a molecular weight of 550.72 g/mol, XLogP of 3.63, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-methyl-5-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl acetate is sourced from PubChem (CID 69199327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).