[2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate

C38H46N2O7S — CID 69200606

About [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate

[2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate (PubChem CID 69200606) has the molecular formula C38H46N2O7S and a molecular weight of 674.86 g/mol. Its IUPAC name is [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate.

Molecular Properties

• Compound Name: [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate
• PubChem CID: 69200606
• Molecular Formula: C38H46N2O7S
• Molecular Weight: 674.86 g/mol
• Exact Mass: 674.30
• IUPAC Name: [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate
• SMILES: NS(=O)(=O)c1cccc(CCCOCCCCCCCNC[C@H](O)c2ccc(O)c(COC(=O)c3ccc(-c4ccccc4)cc3)c2)c1
• InChI: InChI=1S/C38H46N2O7S/c39-48(44,45)35-15-9-11-29(25-35)12-10-24-46-23-8-3-1-2-7-22-40-27-37(42)33-20-21-36(41)34(26-33)28-47-38(43)32-18-16-31(17-19-32)30-13-5-4-6-14-30/h4-6,9,11,13-21,25-26,37,40-42H,1-3,7-8,10,12,22-24,27-28H2,(H2,39,44,45)/t37-/m0/s1
• InChIKey: YCTVETOPLNVPFV-QNGWXLTQSA-N
• XLogP: 6.29
• TPSA: 148.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.86
LogP ≤ 5	6.29
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-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate?

The IUPAC name of [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate (CID 69200606) is [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate.

What is the SMILES notation for [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate?

The canonical SMILES for [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate is NS(=O)(=O)c1cccc(CCCOCCCCCCCNC[C@H](O)c2ccc(O)c(COC(=O)c3ccc(-c4ccccc4)cc3)c2)c1.

What is the InChIKey of [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate?

The InChIKey is YCTVETOPLNVPFV-QNGWXLTQSA-N. The full InChI is InChI=1S/C38H46N2O7S/c39-48(44,45)35-15-9-11-29(25-35)12-10-24-46-23-8-3-1-2-7-22-40-27-37(42)33-20-21-36(41)34(26-33)28-47-38(43)32-18-16-31(17-19-32)30-13-5-4-6-14-30/h4-6,9,11,13-21,25-26,37,40-42H,1-3,7-8,10,12,22-24,27-28H2,(H2,39,44,45)/t37-/m0/s1.

What are the key properties of [2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate?

[2-hydroxy-5-[(1R)-1-hydroxy-2-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate has a molecular weight of 674.86 g/mol, XLogP of 6.29, 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-[7-[3-(3-sulfamoylphenyl)propoxy]heptylamino]ethyl]phenyl]methyl 4-phenylbenzoate is sourced from PubChem (CID 69200606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).