2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanoic acid

C23H28N4O7S2 — CID 91382782

About 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanoic acid

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanoic acid (PubChem CID 91382782) has the molecular formula C23H28N4O7S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

• Compound Name: 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanoic acid
• PubChem CID: 91382782
• Molecular Formula: C23H28N4O7S2
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.14
• IUPAC Name: 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanoic acid
• SMILES: [H]/N=C(\N)N(CCCC(NS(=O)(=O)c1ccc(OCC#CC)cc1)C(=O)O)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C23H28N4O7S2/c1-3-4-16-34-18-9-13-19(14-10-18)35(30,31)26-21(22(28)29)6-5-15-27(23(24)25)36(32,33)20-11-7-17(2)8-12-20/h7-14,21,26H,5-6,15-16H2,1-2H3,(H3,24,25)(H,28,29)
• InChIKey: KAPFQGCRLMQHQT-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 179.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanoic acid?

The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanoic acid (CID 91382782) is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanoic acid.

What is the SMILES notation for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanoic acid?

The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanoic acid is [H]/N=C(\N)N(CCCC(NS(=O)(=O)c1ccc(OCC#CC)cc1)C(=O)O)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanoic acid?

The InChIKey is KAPFQGCRLMQHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O7S2/c1-3-4-16-34-18-9-13-19(14-10-18)35(30,31)26-21(22(28)29)6-5-15-27(23(24)25)36(32,33)20-11-7-17(2)8-12-20/h7-14,21,26H,5-6,15-16H2,1-2H3,(H3,24,25)(H,28,29).

What are the key properties of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanoic acid?

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 536.63 g/mol, XLogP of 1.49, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-5-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 91382782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).