2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid

C26H25N5O6S — CID 21218717

About 2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid

2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid (PubChem CID 21218717) has the molecular formula C26H25N5O6S and a molecular weight of 535.58 g/mol. Its IUPAC name is 2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
• PubChem CID: 21218717
• Molecular Formula: C26H25N5O6S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.15
• IUPAC Name: 2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
• SMILES: [H]/N=C(\N)c1cccc(C2=NOC(CC(=O)O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3C)C2)c1
• InChI: InChI=1S/C26H25N5O6S/c1-15-11-16(19-7-2-3-8-22(19)38(29,35)36)9-10-20(15)30-25(34)26(14-23(32)33)13-21(31-37-26)17-5-4-6-18(12-17)24(27)28/h2-12H,13-14H2,1H3,(H3,27,28)(H,30,34)(H,32,33)(H2,29,35,36)
• InChIKey: QRECRZRFJJKGCC-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 198.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid?

The IUPAC name of 2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid (CID 21218717) is 2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid.

What is the SMILES notation for 2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid?

The canonical SMILES for 2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid is [H]/N=C(\N)c1cccc(C2=NOC(CC(=O)O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3C)C2)c1.

What is the InChIKey of 2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid?

The InChIKey is QRECRZRFJJKGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O6S/c1-15-11-16(19-7-2-3-8-22(19)38(29,35)36)9-10-20(15)30-25(34)26(14-23(32)33)13-21(31-37-26)17-5-4-6-18(12-17)24(27)28/h2-12H,13-14H2,1H3,(H3,27,28)(H,30,34)(H,32,33)(H2,29,35,36).

What are the key properties of 2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid?

2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid has a molecular weight of 535.58 g/mol, XLogP of 2.57, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 21218717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).