2-[4-[3,5-diiodo-4-[3-[3-[(2-methyl-4-oxoheptanoyl)amino]propylamino]propoxy]phenoxy]-3,5-diiodophenyl]acetic acid

C28H34I4N2O6 — CID 167302058

About 2-[4-[3,5-diiodo-4-[3-[3-[(2-methyl-4-oxoheptanoyl)amino]propylamino]propoxy]phenoxy]-3,5-diiodophenyl]acetic acid

2-[4-[3,5-diiodo-4-[3-[3-[(2-methyl-4-oxoheptanoyl)amino]propylamino]propoxy]phenoxy]-3,5-diiodophenyl]acetic acid (PubChem CID 167302058) has the molecular formula C28H34I4N2O6 and a molecular weight of 1002.20 g/mol. Its IUPAC name is 2-[4-[3,5-diiodo-4-[3-[3-[(2-methyl-4-oxoheptanoyl)amino]propylamino]propoxy]phenoxy]-3,5-diiodophenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3,5-diiodo-4-[3-[3-[(2-methyl-4-oxoheptanoyl)amino]propylamino]propoxy]phenoxy]-3,5-diiodophenyl]acetic acid
• PubChem CID: 167302058
• Molecular Formula: C28H34I4N2O6
• Molecular Weight: 1002.20 g/mol
• Exact Mass: 1001.86
• IUPAC Name: 2-[4-[3,5-diiodo-4-[3-[3-[(2-methyl-4-oxoheptanoyl)amino]propylamino]propoxy]phenoxy]-3,5-diiodophenyl]acetic acid
• SMILES: CCCC(=O)CC(C)C(=O)NCCCNCCCOc1c(I)cc(Oc2c(I)cc(CC(=O)O)cc2I)cc1I
• InChI: InChI=1S/C28H34I4N2O6/c1-3-6-19(35)11-17(2)28(38)34-9-4-7-33-8-5-10-39-26-23(31)15-20(16-24(26)32)40-27-21(29)12-18(13-22(27)30)14-25(36)37/h12-13,15-17,33H,3-11,14H2,1-2H3,(H,34,38)(H,36,37)
• InChIKey: GZASCCUEQDADLT-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.20
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-diiodo-4-[3-[3-[(2-methyl-4-oxoheptanoyl)amino]propylamino]propoxy]phenoxy]-3,5-diiodophenyl]acetic acid?

The IUPAC name of 2-[4-[3,5-diiodo-4-[3-[3-[(2-methyl-4-oxoheptanoyl)amino]propylamino]propoxy]phenoxy]-3,5-diiodophenyl]acetic acid (CID 167302058) is 2-[4-[3,5-diiodo-4-[3-[3-[(2-methyl-4-oxoheptanoyl)amino]propylamino]propoxy]phenoxy]-3,5-diiodophenyl]acetic acid.

What is the SMILES notation for 2-[4-[3,5-diiodo-4-[3-[3-[(2-methyl-4-oxoheptanoyl)amino]propylamino]propoxy]phenoxy]-3,5-diiodophenyl]acetic acid?

The canonical SMILES for 2-[4-[3,5-diiodo-4-[3-[3-[(2-methyl-4-oxoheptanoyl)amino]propylamino]propoxy]phenoxy]-3,5-diiodophenyl]acetic acid is CCCC(=O)CC(C)C(=O)NCCCNCCCOc1c(I)cc(Oc2c(I)cc(CC(=O)O)cc2I)cc1I.

What is the InChIKey of 2-[4-[3,5-diiodo-4-[3-[3-[(2-methyl-4-oxoheptanoyl)amino]propylamino]propoxy]phenoxy]-3,5-diiodophenyl]acetic acid?

The InChIKey is GZASCCUEQDADLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34I4N2O6/c1-3-6-19(35)11-17(2)28(38)34-9-4-7-33-8-5-10-39-26-23(31)15-20(16-24(26)32)40-27-21(29)12-18(13-22(27)30)14-25(36)37/h12-13,15-17,33H,3-11,14H2,1-2H3,(H,34,38)(H,36,37).

What are the key properties of 2-[4-[3,5-diiodo-4-[3-[3-[(2-methyl-4-oxoheptanoyl)amino]propylamino]propoxy]phenoxy]-3,5-diiodophenyl]acetic acid?

2-[4-[3,5-diiodo-4-[3-[3-[(2-methyl-4-oxoheptanoyl)amino]propylamino]propoxy]phenoxy]-3,5-diiodophenyl]acetic acid has a molecular weight of 1002.20 g/mol, XLogP of 6.78, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3,5-diiodo-4-[3-[3-[(2-methyl-4-oxoheptanoyl)amino]propylamino]propoxy]phenoxy]-3,5-diiodophenyl]acetic acid is sourced from PubChem (CID 167302058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).