6-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]methoxy]phenyl]hexanoic acid

C37H48N4O13S — CID 176592586

About 6-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]methoxy]phenyl]hexanoic acid

6-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]methoxy]phenyl]hexanoic acid (PubChem CID 176592586) has the molecular formula C37H48N4O13S and a molecular weight of 788.87 g/mol. Its IUPAC name is 6-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]methoxy]phenyl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]methoxy]phenyl]hexanoic acid
• PubChem CID: 176592586
• Molecular Formula: C37H48N4O13S
• Molecular Weight: 788.87 g/mol
• Exact Mass: 788.29
• IUPAC Name: 6-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]methoxy]phenyl]hexanoic acid
• SMILES: O=C(O)CCCCCc1ccc(OCc2ccc(S(=O)(=O)Nc3ccc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn3)cc2)cc1
• InChI: InChI=1S/C37H48N4O13S/c42-34(38-16-18-50-21-23-53-27-36(45)46)26-52-22-20-51-19-17-39-37(47)30-10-15-33(40-24-30)41-55(48,49)32-13-8-29(9-14-32)25-54-31-11-6-28(7-12-31)4-2-1-3-5-35(43)44/h6-15,24H,1-5,16-23,25-27H2,(H,38,42)(H,39,47)(H,40,41)(H,43,44)(H,45,46)
• InChIKey: UBGIUIIXVYZKMU-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 238.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.87
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]methoxy]phenyl]hexanoic acid?

The IUPAC name of 6-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]methoxy]phenyl]hexanoic acid (CID 176592586) is 6-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]methoxy]phenyl]hexanoic acid.

What is the SMILES notation for 6-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]methoxy]phenyl]hexanoic acid?

The canonical SMILES for 6-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]methoxy]phenyl]hexanoic acid is O=C(O)CCCCCc1ccc(OCc2ccc(S(=O)(=O)Nc3ccc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn3)cc2)cc1.

What is the InChIKey of 6-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]methoxy]phenyl]hexanoic acid?

The InChIKey is UBGIUIIXVYZKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O13S/c42-34(38-16-18-50-21-23-53-27-36(45)46)26-52-22-20-51-19-17-39-37(47)30-10-15-33(40-24-30)41-55(48,49)32-13-8-29(9-14-32)25-54-31-11-6-28(7-12-31)4-2-1-3-5-35(43)44/h6-15,24H,1-5,16-23,25-27H2,(H,38,42)(H,39,47)(H,40,41)(H,43,44)(H,45,46).

What are the key properties of 6-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]methoxy]phenyl]hexanoic acid?

6-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]methoxy]phenyl]hexanoic acid has a molecular weight of 788.87 g/mol, XLogP of 2.65, 29 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenyl]methoxy]phenyl]hexanoic acid is sourced from PubChem (CID 176592586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).