4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide

C29H37IN2O6 — CID 5108957

About 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide

4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide (PubChem CID 5108957) has the molecular formula C29H37IN2O6 and a molecular weight of 636.53 g/mol. Its IUPAC name is 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide
• PubChem CID: 5108957
• Molecular Formula: C29H37IN2O6
• Molecular Weight: 636.53 g/mol
• Exact Mass: 636.17
• IUPAC Name: 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide
• SMILES: COc1ccccc1CCN(C(=O)CC(C)C)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O
• InChI: InChI=1S/C29H37IN2O6/c1-19(2)16-27(34)32(14-12-20-8-4-6-10-24(20)37-3)23-17-21(29(36)31-13-15-33)18-26(28(23)35)38-25-11-7-5-9-22(25)30/h4-11,18-19,23,26,28,33,35H,12-17H2,1-3H3,(H,31,36)
• InChIKey: XCYHJUDJZAWXAR-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.53
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide?

The IUPAC name of 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide (CID 5108957) is 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide.

What is the SMILES notation for 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide?

The canonical SMILES for 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide is COc1ccccc1CCN(C(=O)CC(C)C)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O.

What is the InChIKey of 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide?

The InChIKey is XCYHJUDJZAWXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37IN2O6/c1-19(2)16-27(34)32(14-12-20-8-4-6-10-24(20)37-3)23-17-21(29(36)31-13-15-33)18-26(28(23)35)38-25-11-7-5-9-22(25)30/h4-11,18-19,23,26,28,33,35H,12-17H2,1-3H3,(H,31,36).

What are the key properties of 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide?

4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide has a molecular weight of 636.53 g/mol, XLogP of 3.33, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[2-(2-methoxyphenyl)ethyl-(3-methylbutanoyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 5108957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).