N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide

C26H29N5O5S — CID 90766474

About N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide

N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide (PubChem CID 90766474) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide.

Molecular Properties

• Compound Name: N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide
• PubChem CID: 90766474
• Molecular Formula: C26H29N5O5S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.19
• IUPAC Name: N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide
• SMILES: CC(C)CN(C(=O)C(=O)NCc1cccc(C(N)=NO)c1)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
• InChI: InChI=1S/C26H29N5O5S/c1-17(2)16-31(26(33)25(32)29-15-18-6-5-7-20(14-18)24(27)30-34)21-12-10-19(11-13-21)22-8-3-4-9-23(22)37(28,35)36/h3-14,17,34H,15-16H2,1-2H3,(H2,27,30)(H,29,32)(H2,28,35,36)
• InChIKey: ZMGNEMFHKGKTCH-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 168.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide?

The IUPAC name of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide (CID 90766474) is N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide.

What is the SMILES notation for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide?

The canonical SMILES for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide is CC(C)CN(C(=O)C(=O)NCc1cccc(C(N)=NO)c1)c1ccc(-c2ccccc2S(N)(=O)=O)cc1.

What is the InChIKey of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide?

The InChIKey is ZMGNEMFHKGKTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-17(2)16-31(26(33)25(32)29-15-18-6-5-7-20(14-18)24(27)30-34)21-12-10-19(11-13-21)22-8-3-4-9-23(22)37(28,35)36/h3-14,17,34H,15-16H2,1-2H3,(H2,27,30)(H,29,32)(H2,28,35,36).

What are the key properties of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide?

N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide has a molecular weight of 523.62 g/mol, XLogP of 2.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide is sourced from PubChem (CID 90766474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).