N-[3-oxo-3-[4-[4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzoyl]anilino]propyl]-4-sulfamoylbenzamide

C37H44N4O11S — CID 126962006

About N-[3-oxo-3-[4-[4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzoyl]anilino]propyl]-4-sulfamoylbenzamide

N-[3-oxo-3-[4-[4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzoyl]anilino]propyl]-4-sulfamoylbenzamide (PubChem CID 126962006) has the molecular formula C37H44N4O11S and a molecular weight of 752.84 g/mol. Its IUPAC name is N-[3-oxo-3-[4-[4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzoyl]anilino]propyl]-4-sulfamoylbenzamide.

Molecular Properties

• Compound Name: N-[3-oxo-3-[4-[4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzoyl]anilino]propyl]-4-sulfamoylbenzamide
• PubChem CID: 126962006
• Molecular Formula: C37H44N4O11S
• Molecular Weight: 752.84 g/mol
• Exact Mass: 752.27
• IUPAC Name: N-[3-oxo-3-[4-[4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzoyl]anilino]propyl]-4-sulfamoylbenzamide
• SMILES: C#CCOCCOCCOCCOCCOCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)CCNC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)cc1
• InChI: InChI=1S/C37H44N4O11S/c1-2-18-48-20-22-50-24-26-52-27-25-51-23-21-49-19-16-35(43)41-32-11-5-29(6-12-32)36(44)28-3-9-31(10-4-28)40-34(42)15-17-39-37(45)30-7-13-33(14-8-30)53(38,46)47/h1,3-14H,15-27H2,(H,39,45)(H,40,42)(H,41,43)(H2,38,46,47)
• InChIKey: VIYUVDRQUZFJFN-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 210.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.84
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-[4-[4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzoyl]anilino]propyl]-4-sulfamoylbenzamide?

The IUPAC name of N-[3-oxo-3-[4-[4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzoyl]anilino]propyl]-4-sulfamoylbenzamide (CID 126962006) is N-[3-oxo-3-[4-[4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzoyl]anilino]propyl]-4-sulfamoylbenzamide.

What is the SMILES notation for N-[3-oxo-3-[4-[4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzoyl]anilino]propyl]-4-sulfamoylbenzamide?

The canonical SMILES for N-[3-oxo-3-[4-[4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzoyl]anilino]propyl]-4-sulfamoylbenzamide is C#CCOCCOCCOCCOCCOCCC(=O)Nc1ccc(C(=O)c2ccc(NC(=O)CCNC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)cc1.

What is the InChIKey of N-[3-oxo-3-[4-[4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzoyl]anilino]propyl]-4-sulfamoylbenzamide?

The InChIKey is VIYUVDRQUZFJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N4O11S/c1-2-18-48-20-22-50-24-26-52-27-25-51-23-21-49-19-16-35(43)41-32-11-5-29(6-12-32)36(44)28-3-9-31(10-4-28)40-34(42)15-17-39-37(45)30-7-13-33(14-8-30)53(38,46)47/h1,3-14H,15-27H2,(H,39,45)(H,40,42)(H,41,43)(H2,38,46,47).

What are the key properties of N-[3-oxo-3-[4-[4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzoyl]anilino]propyl]-4-sulfamoylbenzamide?

N-[3-oxo-3-[4-[4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzoyl]anilino]propyl]-4-sulfamoylbenzamide has a molecular weight of 752.84 g/mol, XLogP of 2.37, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-oxo-3-[4-[4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]benzoyl]anilino]propyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 126962006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).