3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid

C29H34N4O9S2 — CID 10146164

About 3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid

3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid (PubChem CID 10146164) has the molecular formula C29H34N4O9S2 and a molecular weight of 646.74 g/mol. Its IUPAC name is 3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid
• PubChem CID: 10146164
• Molecular Formula: C29H34N4O9S2
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.18
• IUPAC Name: 3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid
• SMILES: [H]/N=C(\N)N1CCC(COc2cc(C)cc(OS(=O)(=O)c3ccccc3S(=O)(=O)N(CCC(=O)O)Cc3ccccc3)c2)CO1
• InChI: InChI=1S/C29H34N4O9S2/c1-21-15-24(40-19-23-11-14-33(29(30)31)41-20-23)17-25(16-21)42-44(38,39)27-10-6-5-9-26(27)43(36,37)32(13-12-28(34)35)18-22-7-3-2-4-8-22/h2-10,15-17,23H,11-14,18-20H2,1H3,(H3,30,31)(H,34,35)
• InChIKey: YIVPUPUUUWXEED-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 189.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid?

The IUPAC name of 3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid (CID 10146164) is 3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid.

What is the SMILES notation for 3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid?

The canonical SMILES for 3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid is [H]/N=C(\N)N1CCC(COc2cc(C)cc(OS(=O)(=O)c3ccccc3S(=O)(=O)N(CCC(=O)O)Cc3ccccc3)c2)CO1.

What is the InChIKey of 3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid?

The InChIKey is YIVPUPUUUWXEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O9S2/c1-21-15-24(40-19-23-11-14-33(29(30)31)41-20-23)17-25(16-21)42-44(38,39)27-10-6-5-9-26(27)43(36,37)32(13-12-28(34)35)18-22-7-3-2-4-8-22/h2-10,15-17,23H,11-14,18-20H2,1H3,(H3,30,31)(H,34,35).

What are the key properties of 3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid?

3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid has a molecular weight of 646.74 g/mol, XLogP of 2.95, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-[2-[3-[(2-carbamimidoyloxazinan-5-yl)methoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 10146164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).