5-[(2-fluorophenyl)methyl-pentanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

C29H34FIN2O7 — CID 3631290

About 5-[(2-fluorophenyl)methyl-pentanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

5-[(2-fluorophenyl)methyl-pentanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 3631290) has the molecular formula C29H34FIN2O7 and a molecular weight of 668.50 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl-pentanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-fluorophenyl)methyl-pentanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 3631290
• Molecular Formula: C29H34FIN2O7
• Molecular Weight: 668.50 g/mol
• Exact Mass: 668.14
• IUPAC Name: 5-[(2-fluorophenyl)methyl-pentanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: CCCCC(=O)N(Cc1ccccc1F)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O
• InChI: InChI=1S/C29H34FIN2O7/c1-3-4-9-26(36)33(16-19-7-5-6-8-21(19)30)23-14-20(29(38)32-10-11-34)15-24(27(23)37)40-28-22(31)12-18(17-35)13-25(28)39-2/h5-8,12-13,15,17,23-24,27,34,37H,3-4,9-11,14,16H2,1-2H3,(H,32,38)
• InChIKey: JTISGAOUVQJSJS-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.50
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl-pentanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of 5-[(2-fluorophenyl)methyl-pentanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 3631290) is 5-[(2-fluorophenyl)methyl-pentanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[(2-fluorophenyl)methyl-pentanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for 5-[(2-fluorophenyl)methyl-pentanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is CCCCC(=O)N(Cc1ccccc1F)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O.

What is the InChIKey of 5-[(2-fluorophenyl)methyl-pentanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is JTISGAOUVQJSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FIN2O7/c1-3-4-9-26(36)33(16-19-7-5-6-8-21(19)30)23-14-20(29(38)32-10-11-34)15-24(27(23)37)40-28-22(31)12-18(17-35)13-25(28)39-2/h5-8,12-13,15,17,23-24,27,34,37H,3-4,9-11,14,16H2,1-2H3,(H,32,38).

What are the key properties of 5-[(2-fluorophenyl)methyl-pentanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

5-[(2-fluorophenyl)methyl-pentanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 668.50 g/mol, XLogP of 3.39, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-fluorophenyl)methyl-pentanoylamino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 3631290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).