methyl N-[2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetyl]-N-methylcarbamate

C29H30N6O7S — CID 21218753

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

methyl N-[2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetyl]-N-methylcarbamate (PubChem CID 21218753) has the molecular formula C29H30N6O7S and a molecular weight of 606.66 g/mol. Its IUPAC name is methyl N-[2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetyl]-N-methylcarbamate
• PubChem CID: 21218753
• Molecular Formula: C29H30N6O7S
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.19
• IUPAC Name: methyl N-[2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetyl]-N-methylcarbamate
• SMILES: [H]/N=C(\N)c1cccc(C2=NOC(CC(=O)N(C)C(=O)OC)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3C)C2)c1
• InChI: InChI=1S/C29H30N6O7S/c1-17-13-18(21-9-4-5-10-24(21)43(32,39)40)11-12-22(17)33-27(37)29(16-25(36)35(2)28(38)41-3)15-23(34-42-29)19-7-6-8-20(14-19)26(30)31/h4-14H,15-16H2,1-3H3,(H3,30,31)(H,33,37)(H2,32,39,40)
• InChIKey: MMZDDLVGGLCWRU-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 207.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 methyl N-[2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetyl]-N-methylcarbamate?

The IUPAC name of methyl N-[2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetyl]-N-methylcarbamate (CID 21218753) is methyl N-[2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetyl]-N-methylcarbamate.

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

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

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

The InChIKey is MMZDDLVGGLCWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O7S/c1-17-13-18(21-9-4-5-10-24(21)43(32,39)40)11-12-22(17)33-27(37)29(16-25(36)35(2)28(38)41-3)15-23(34-42-29)19-7-6-8-20(14-19)26(30)31/h4-14H,15-16H2,1-3H3,(H3,30,31)(H,33,37)(H2,32,39,40).

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

methyl N-[2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetyl]-N-methylcarbamate has a molecular weight of 606.66 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[3-(3-carbamimidoylphenyl)-5-[[2-methyl-4-(2-sulfamoylphenyl)phenyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetyl]-N-methylcarbamate is sourced from PubChem (CID 21218753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).