3-[[2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetyl]amino]propanoic acid

C26H25F3N4O7S — CID 135610112

About 3-[[2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetyl]amino]propanoic acid

3-[[2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetyl]amino]propanoic acid (PubChem CID 135610112) has the molecular formula C26H25F3N4O7S and a molecular weight of 594.57 g/mol. Its IUPAC name is 3-[[2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetyl]amino]propanoic acid
• PubChem CID: 135610112
• Molecular Formula: C26H25F3N4O7S
• Molecular Weight: 594.57 g/mol
• Exact Mass: 594.14
• IUPAC Name: 3-[[2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetyl]amino]propanoic acid
• SMILES: [H]/N=C(\N)c1ccc(O)c(S(=O)(=O)NCCc2ccc(-c3cc(F)c(F)c(F)c3)cc2OCC(=O)NCCC(=O)O)c1
• InChI: InChI=1S/C26H25F3N4O7S/c27-18-9-17(10-19(28)25(18)29)15-2-1-14(21(11-15)40-13-23(35)32-7-6-24(36)37)5-8-33-41(38,39)22-12-16(26(30)31)3-4-20(22)34/h1-4,9-12,33-34H,5-8,13H2,(H3,30,31)(H,32,35)(H,36,37)
• InChIKey: FRDZNVGLSFASBE-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 191.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.57
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetyl]amino]propanoic acid (CID 135610112) is 3-[[2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(O)c(S(=O)(=O)NCCc2ccc(-c3cc(F)c(F)c(F)c3)cc2OCC(=O)NCCC(=O)O)c1.

What is the InChIKey of 3-[[2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetyl]amino]propanoic acid?

The InChIKey is FRDZNVGLSFASBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O7S/c27-18-9-17(10-19(28)25(18)29)15-2-1-14(21(11-15)40-13-23(35)32-7-6-24(36)37)5-8-33-41(38,39)22-12-16(26(30)31)3-4-20(22)34/h1-4,9-12,33-34H,5-8,13H2,(H3,30,31)(H,32,35)(H,36,37).

What are the key properties of 3-[[2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetyl]amino]propanoic acid?

3-[[2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetyl]amino]propanoic acid has a molecular weight of 594.57 g/mol, XLogP of 2.25, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[2-[(5-carbamimidoyl-2-hydroxyphenyl)sulfonylamino]ethyl]-5-(3,4,5-trifluorophenyl)phenoxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 135610112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).