4-[4-[[5-[8-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-8-oxooctanoyl]-2-pyridinyl]methylsulfonyl]phenoxy]butanoic acid

C37H52N2O14S — CID 163601285

About 4-[4-[[5-[8-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-8-oxooctanoyl]-2-pyridinyl]methylsulfonyl]phenoxy]butanoic acid

4-[4-[[5-[8-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-8-oxooctanoyl]-2-pyridinyl]methylsulfonyl]phenoxy]butanoic acid (PubChem CID 163601285) has the molecular formula C37H52N2O14S and a molecular weight of 780.89 g/mol. Its IUPAC name is 4-[4-[[5-[8-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-8-oxooctanoyl]-2-pyridinyl]methylsulfonyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[[5-[8-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-8-oxooctanoyl]-2-pyridinyl]methylsulfonyl]phenoxy]butanoic acid
• PubChem CID: 163601285
• Molecular Formula: C37H52N2O14S
• Molecular Weight: 780.89 g/mol
• Exact Mass: 780.31
• IUPAC Name: 4-[4-[[5-[8-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-8-oxooctanoyl]-2-pyridinyl]methylsulfonyl]phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1ccc(S(=O)(=O)Cc2ccc(C(=O)CCCCCCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn2)cc1
• InChI: InChI=1S/C37H52N2O14S/c40-31(7-5-18-49-21-24-52-27-37(45)46)26-51-23-22-50-20-17-38-35(42)9-4-2-1-3-8-34(41)29-11-12-30(39-25-29)28-54(47,48)33-15-13-32(14-16-33)53-19-6-10-36(43)44/h11-16,25H,1-10,17-24,26-28H2,(H,38,42)(H,43,44)(H,45,46)
• InChIKey: OEYZVJMYVJUNRI-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 231.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.89
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[8-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-8-oxooctanoyl]-2-pyridinyl]methylsulfonyl]phenoxy]butanoic acid?

The IUPAC name of 4-[4-[[5-[8-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-8-oxooctanoyl]-2-pyridinyl]methylsulfonyl]phenoxy]butanoic acid (CID 163601285) is 4-[4-[[5-[8-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-8-oxooctanoyl]-2-pyridinyl]methylsulfonyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[4-[[5-[8-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-8-oxooctanoyl]-2-pyridinyl]methylsulfonyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[4-[[5-[8-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-8-oxooctanoyl]-2-pyridinyl]methylsulfonyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(S(=O)(=O)Cc2ccc(C(=O)CCCCCCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn2)cc1.

What is the InChIKey of 4-[4-[[5-[8-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-8-oxooctanoyl]-2-pyridinyl]methylsulfonyl]phenoxy]butanoic acid?

The InChIKey is OEYZVJMYVJUNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O14S/c40-31(7-5-18-49-21-24-52-27-37(45)46)26-51-23-22-50-20-17-38-35(42)9-4-2-1-3-8-34(41)29-11-12-30(39-25-29)28-54(47,48)33-15-13-32(14-16-33)53-19-6-10-36(43)44/h11-16,25H,1-10,17-24,26-28H2,(H,38,42)(H,43,44)(H,45,46).

What are the key properties of 4-[4-[[5-[8-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-8-oxooctanoyl]-2-pyridinyl]methylsulfonyl]phenoxy]butanoic acid?

4-[4-[[5-[8-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-8-oxooctanoyl]-2-pyridinyl]methylsulfonyl]phenoxy]butanoic acid has a molecular weight of 780.89 g/mol, XLogP of 3.44, 33 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-[8-[2-[2-[5-[2-(carboxymethoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-8-oxooctanoyl]-2-pyridinyl]methylsulfonyl]phenoxy]butanoic acid is sourced from PubChem (CID 163601285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).