4-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]butanoic acid

About 4-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]butanoic acid

4-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]butanoic acid (PubChem CID 176592581) has the molecular formula C28H38N4O13S and a molecular weight of 670.69 g/mol. Its IUPAC name is 4-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name	4-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]butanoic acid
PubChem CID	176592581
Molecular Formula	C28H38N4O13S
Molecular Weight	670.69 g/mol
Exact Mass	670.22
IUPAC Name	4-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]butanoic acid
SMILES	O=C(O)CCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn2)cc1
InChI	InChI=1S/C28H38N4O13S/c33-25(29-9-12-41-15-17-44-20-27(36)37)19-43-16-14-42-13-10-30-28(38)21-3-8-24(31-18-21)32-46(39,40)23-6-4-22(5-7-23)45-11-1-2-26(34)35/h3-8,18H,1-2,9-17,19-20H2,(H,29,33)(H,30,38)(H,31,32)(H,34,35)(H,36,37)
InChIKey	YCUMADWLVFJFOE-UHFFFAOYSA-N
XLogP	0.12
TPSA	238.01 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	25
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.69
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]butanoic acid?

The IUPAC name of 4-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]butanoic acid (CID 176592581) is 4-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn2)cc1.

What is the InChIKey of 4-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]butanoic acid?

The InChIKey is YCUMADWLVFJFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O13S/c33-25(29-9-12-41-15-17-44-20-27(36)37)19-43-16-14-42-13-10-30-28(38)21-3-8-24(31-18-21)32-46(39,40)23-6-4-22(5-7-23)45-11-1-2-26(34)35/h3-8,18H,1-2,9-17,19-20H2,(H,29,33)(H,30,38)(H,31,32)(H,34,35)(H,36,37).

What are the key properties of 4-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]butanoic acid?

4-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]butanoic acid has a molecular weight of 670.69 g/mol, XLogP of 0.12, 25 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-[2-[2-[2-[2-[2-(carboxymethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-pyridinyl]sulfamoyl]phenoxy]butanoic acid is sourced from PubChem (CID 176592581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).