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

C34H53N5O7S — CID 23398929

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

1-N-[4-[butyl-(2-methylpropanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 23398929) has the molecular formula C34H53N5O7S and a molecular weight of 675.89 g/mol. Its IUPAC name is 1-N-[4-[butyl-(2-methylpropanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[butyl-(2-methylpropanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 23398929
• Molecular Formula: C34H53N5O7S
• Molecular Weight: 675.89 g/mol
• Exact Mass: 675.37
• IUPAC Name: 1-N-[4-[butyl-(2-methylpropanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCCN(CC(O)C(Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)N(CCC)CCC)cc(S(=O)(=O)N(C)C)c1)NC(=O)C(C)C
• InChI: InChI=1S/C34H53N5O7S/c1-8-11-18-39(36-32(42)24(4)5)23-31(41)30(19-25-12-14-28(40)15-13-25)35-33(43)26-20-27(34(44)38(16-9-2)17-10-3)22-29(21-26)47(45,46)37(6)7/h12-15,20-22,24,30-31,40-41H,8-11,16-19,23H2,1-7H3,(H,35,43)(H,36,42)
• InChIKey: JFEGLCPBNYSAFT-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 159.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.89
LogP ≤ 5	3.40
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 1-N-[4-[butyl-(2-methylpropanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[4-[butyl-(2-methylpropanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 23398929) is 1-N-[4-[butyl-(2-methylpropanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[4-[butyl-(2-methylpropanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCCN(CC(O)C(Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)N(CCC)CCC)cc(S(=O)(=O)N(C)C)c1)NC(=O)C(C)C.

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

The InChIKey is JFEGLCPBNYSAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N5O7S/c1-8-11-18-39(36-32(42)24(4)5)23-31(41)30(19-25-12-14-28(40)15-13-25)35-33(43)26-20-27(34(44)38(16-9-2)17-10-3)22-29(21-26)47(45,46)37(6)7/h12-15,20-22,24,30-31,40-41H,8-11,16-19,23H2,1-7H3,(H,35,43)(H,36,42).

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

1-N-[4-[butyl-(2-methylpropanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 675.89 g/mol, XLogP of 3.40, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[butyl-(2-methylpropanoylamino)amino]-3-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).