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

C33H42FIN2O7 — CID 4625709

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

5-[3-cyclopentylpropanoyl-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 4625709) has the molecular formula C33H42FIN2O7 and a molecular weight of 724.61 g/mol. Its IUPAC name is 5-[3-cyclopentylpropanoyl-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[3-cyclopentylpropanoyl-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 4625709
• Molecular Formula: C33H42FIN2O7
• Molecular Weight: 724.61 g/mol
• Exact Mass: 724.20
• IUPAC Name: 5-[3-cyclopentylpropanoyl-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CCc2cccc(F)c2)C(=O)CCC2CCCC2)C1O
• InChI: InChI=1S/C33H42FIN2O7/c1-43-29-17-23(20-39)16-26(35)32(29)44-28-19-24(33(42)36-12-14-38)18-27(31(28)41)37(13-11-22-7-4-8-25(34)15-22)30(40)10-9-21-5-2-3-6-21/h4,7-8,15-17,19,21,27-28,31,38-39,41H,2-3,5-6,9-14,18,20H2,1H3,(H,36,42)
• InChIKey: WIHMALJYLWHBFD-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.61
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[3-cyclopentylpropanoyl-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 4625709) is 5-[3-cyclopentylpropanoyl-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

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

The canonical SMILES for 5-[3-cyclopentylpropanoyl-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CCc2cccc(F)c2)C(=O)CCC2CCCC2)C1O.

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

The InChIKey is WIHMALJYLWHBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FIN2O7/c1-43-29-17-23(20-39)16-26(35)32(29)44-28-19-24(33(42)36-12-14-38)18-27(31(28)41)37(13-11-22-7-4-8-25(34)15-22)30(40)10-9-21-5-2-3-6-21/h4,7-8,15-17,19,21,27-28,31,38-39,41H,2-3,5-6,9-14,18,20H2,1H3,(H,36,42).

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

5-[3-cyclopentylpropanoyl-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 724.61 g/mol, XLogP of 3.89, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-cyclopentylpropanoyl-[2-(3-fluorophenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 4625709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).