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

C34H44N2O7S — CID 69220055

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

[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-phenylprop-2-enoate (PubChem CID 69220055) has the molecular formula C34H44N2O7S and a molecular weight of 624.80 g/mol. Its IUPAC name is [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-phenylprop-2-enoate
• PubChem CID: 69220055
• Molecular Formula: C34H44N2O7S
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.29
• IUPAC Name: [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-phenylprop-2-enoate
• SMILES: NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(COC(=O)C=Cc3ccccc3)c2)c1
• InChI: InChI=1S/C34H44N2O7S/c35-44(40,41)31-15-10-14-28(23-31)13-6-9-22-42-21-8-2-1-7-20-36-25-33(38)29-17-18-32(37)30(24-29)26-43-34(39)19-16-27-11-4-3-5-12-27/h3-5,10-12,14-19,23-24,33,36-38H,1-2,6-9,13,20-22,25-26H2,(H2,35,40,41)/t33-/m0/s1
• InChIKey: WZRZHPNWMYEVMO-XIFFEERXSA-N
• XLogP: 5.02
• TPSA: 148.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.80
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-phenylprop-2-enoate (CID 69220055) is [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-phenylprop-2-enoate.

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

The canonical SMILES for [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-phenylprop-2-enoate is NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(COC(=O)C=Cc3ccccc3)c2)c1.

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

The InChIKey is WZRZHPNWMYEVMO-XIFFEERXSA-N. The full InChI is InChI=1S/C34H44N2O7S/c35-44(40,41)31-15-10-14-28(23-31)13-6-9-22-42-21-8-2-1-7-20-36-25-33(38)29-17-18-32(37)30(24-29)26-43-34(39)19-16-27-11-4-3-5-12-27/h3-5,10-12,14-19,23-24,33,36-38H,1-2,6-9,13,20-22,25-26H2,(H2,35,40,41)/t33-/m0/s1.

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

[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-phenylprop-2-enoate has a molecular weight of 624.80 g/mol, XLogP of 5.02, 20 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-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-phenylprop-2-enoate is sourced from PubChem (CID 69220055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).