4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-methoxyethyl(5-oxohexanoyl)amino]cyclohexene-1-carboxamide

C26H37IN2O9 — CID 4602746

About 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-methoxyethyl(5-oxohexanoyl)amino]cyclohexene-1-carboxamide

4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-methoxyethyl(5-oxohexanoyl)amino]cyclohexene-1-carboxamide (PubChem CID 4602746) has the molecular formula C26H37IN2O9 and a molecular weight of 648.49 g/mol. Its IUPAC name is 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-methoxyethyl(5-oxohexanoyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-methoxyethyl(5-oxohexanoyl)amino]cyclohexene-1-carboxamide
• PubChem CID: 4602746
• Molecular Formula: C26H37IN2O9
• Molecular Weight: 648.49 g/mol
• Exact Mass: 648.15
• IUPAC Name: 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-methoxyethyl(5-oxohexanoyl)amino]cyclohexene-1-carboxamide
• SMILES: COCCN(C(=O)CCCC(C)=O)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O
• InChI: InChI=1S/C26H37IN2O9/c1-16(32)5-4-6-23(33)29(8-10-36-2)20-13-18(26(35)28-7-9-30)14-21(24(20)34)38-25-19(27)11-17(15-31)12-22(25)37-3/h11-12,14,20-21,24,30-31,34H,4-10,13,15H2,1-3H3,(H,28,35)
• InChIKey: IFCKSNWYFJPVKY-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 154.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.49
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-methoxyethyl(5-oxohexanoyl)amino]cyclohexene-1-carboxamide?

The IUPAC name of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-methoxyethyl(5-oxohexanoyl)amino]cyclohexene-1-carboxamide (CID 4602746) is 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-methoxyethyl(5-oxohexanoyl)amino]cyclohexene-1-carboxamide.

What is the SMILES notation for 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-methoxyethyl(5-oxohexanoyl)amino]cyclohexene-1-carboxamide?

The canonical SMILES for 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-methoxyethyl(5-oxohexanoyl)amino]cyclohexene-1-carboxamide is COCCN(C(=O)CCCC(C)=O)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O.

What is the InChIKey of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-methoxyethyl(5-oxohexanoyl)amino]cyclohexene-1-carboxamide?

The InChIKey is IFCKSNWYFJPVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37IN2O9/c1-16(32)5-4-6-23(33)29(8-10-36-2)20-13-18(26(35)28-7-9-30)14-21(24(20)34)38-25-19(27)11-17(15-31)12-22(25)37-3/h11-12,14,20-21,24,30-31,34H,4-10,13,15H2,1-3H3,(H,28,35).

What are the key properties of 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-methoxyethyl(5-oxohexanoyl)amino]cyclohexene-1-carboxamide?

4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-methoxyethyl(5-oxohexanoyl)amino]cyclohexene-1-carboxamide has a molecular weight of 648.49 g/mol, XLogP of 0.94, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[2-methoxyethyl(5-oxohexanoyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 4602746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).