5-(dimethylsulfamoyl)-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C31H47N5O7S — CID 23398574

About 5-(dimethylsulfamoyl)-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

5-(dimethylsulfamoyl)-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 23398574) has the molecular formula C31H47N5O7S and a molecular weight of 633.81 g/mol. Its IUPAC name is 5-(dimethylsulfamoyl)-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(dimethylsulfamoyl)-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 23398574
• Molecular Formula: C31H47N5O7S
• Molecular Weight: 633.81 g/mol
• Exact Mass: 633.32
• IUPAC Name: 5-(dimethylsulfamoyl)-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2ccc(O)cc2)C(O)CN(C)NC(=O)C(C)C)cc(S(=O)(=O)N(C)C)c1
• InChI: InChI=1S/C31H47N5O7S/c1-8-14-36(15-9-2)31(41)24-17-23(18-26(19-24)44(42,43)34(5)6)30(40)32-27(16-22-10-12-25(37)13-11-22)28(38)20-35(7)33-29(39)21(3)4/h10-13,17-19,21,27-28,37-38H,8-9,14-16,20H2,1-7H3,(H,32,40)(H,33,39)
• InChIKey: OEKFIWNTOSNNDW-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 159.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.81
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylsulfamoyl)-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 5-(dimethylsulfamoyl)-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 23398574) is 5-(dimethylsulfamoyl)-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-(dimethylsulfamoyl)-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 5-(dimethylsulfamoyl)-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2ccc(O)cc2)C(O)CN(C)NC(=O)C(C)C)cc(S(=O)(=O)N(C)C)c1.

What is the InChIKey of 5-(dimethylsulfamoyl)-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is OEKFIWNTOSNNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5O7S/c1-8-14-36(15-9-2)31(41)24-17-23(18-26(19-24)44(42,43)34(5)6)30(40)32-27(16-22-10-12-25(37)13-11-22)28(38)20-35(7)33-29(39)21(3)4/h10-13,17-19,21,27-28,37-38H,8-9,14-16,20H2,1-7H3,(H,32,40)(H,33,39).

What are the key properties of 5-(dimethylsulfamoyl)-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

5-(dimethylsulfamoyl)-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 633.81 g/mol, XLogP of 2.23, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dimethylsulfamoyl)-1-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[methyl-(2-methylpropanoylamino)amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).