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

C35H46N2O7S — CID 69220740

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

[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-(4-methylphenyl)prop-2-enoate (PubChem CID 69220740) has the molecular formula C35H46N2O7S and a molecular weight of 638.83 g/mol. Its IUPAC name is [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-(4-methylphenyl)prop-2-enoate
• PubChem CID: 69220740
• Molecular Formula: C35H46N2O7S
• Molecular Weight: 638.83 g/mol
• Exact Mass: 638.30
• IUPAC Name: [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-(4-methylphenyl)prop-2-enoate
• SMILES: Cc1ccc(C=CC(=O)OCc2cc([C@@H](O)CNCCCCCCOCCCCc3cccc(S(N)(=O)=O)c3)ccc2O)cc1
• InChI: InChI=1S/C35H46N2O7S/c1-27-12-14-28(15-13-27)16-19-35(40)44-26-31-24-30(17-18-33(31)38)34(39)25-37-20-5-2-3-6-21-43-22-7-4-9-29-10-8-11-32(23-29)45(36,41)42/h8,10-19,23-24,34,37-39H,2-7,9,20-22,25-26H2,1H3,(H2,36,41,42)/t34-/m0/s1
• InChIKey: RGBVWBUNJNTSDL-UMSFTDKQSA-N
• XLogP: 5.33
• TPSA: 148.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.83
LogP ≤ 5	5.33
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-(4-methylphenyl)prop-2-enoate?

The IUPAC name of [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-(4-methylphenyl)prop-2-enoate (CID 69220740) is [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-(4-methylphenyl)prop-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-(4-methylphenyl)prop-2-enoate?

The canonical SMILES for [2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-(4-methylphenyl)prop-2-enoate is Cc1ccc(C=CC(=O)OCc2cc([C@@H](O)CNCCCCCCOCCCCc3cccc(S(N)(=O)=O)c3)ccc2O)cc1.

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

The InChIKey is RGBVWBUNJNTSDL-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H46N2O7S/c1-27-12-14-28(15-13-27)16-19-35(40)44-26-31-24-30(17-18-33(31)38)34(39)25-37-20-5-2-3-6-21-43-22-7-4-9-29-10-8-11-32(23-29)45(36,41)42/h8,10-19,23-24,34,37-39H,2-7,9,20-22,25-26H2,1H3,(H2,36,41,42)/t34-/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-(4-methylphenyl)prop-2-enoate?

[2-hydroxy-5-[(1R)-1-hydroxy-2-[6-[4-(3-sulfamoylphenyl)butoxy]hexylamino]ethyl]phenyl]methyl 3-(4-methylphenyl)prop-2-enoate has a molecular weight of 638.83 g/mol, XLogP of 5.33, 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-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 69220740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).