5-[(2-cyclopentylacetyl)-[2-(2,5-dimethoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C32H41IN2O7 — CID 3662510

About 5-[(2-cyclopentylacetyl)-[2-(2,5-dimethoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

5-[(2-cyclopentylacetyl)-[2-(2,5-dimethoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 3662510) has the molecular formula C32H41IN2O7 and a molecular weight of 692.59 g/mol. Its IUPAC name is 5-[(2-cyclopentylacetyl)-[2-(2,5-dimethoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-cyclopentylacetyl)-[2-(2,5-dimethoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 3662510
• Molecular Formula: C32H41IN2O7
• Molecular Weight: 692.59 g/mol
• Exact Mass: 692.20
• IUPAC Name: 5-[(2-cyclopentylacetyl)-[2-(2,5-dimethoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: COc1ccc(OC)c(CCN(C(=O)CC2CCCC2)C2CC(C(=O)NCCO)=CC(Oc3ccccc3I)C2O)c1
• InChI: InChI=1S/C32H41IN2O7/c1-40-24-11-12-27(41-2)22(18-24)13-15-35(30(37)17-21-7-3-4-8-21)26-19-23(32(39)34-14-16-36)20-29(31(26)38)42-28-10-6-5-9-25(28)33/h5-6,9-12,18,20-21,26,29,31,36,38H,3-4,7-8,13-17,19H2,1-2H3,(H,34,39)
• InChIKey: JBJQWPCIXJVQIZ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.59
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
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-[(2-cyclopentylacetyl)-[2-(2,5-dimethoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The IUPAC name of 5-[(2-cyclopentylacetyl)-[2-(2,5-dimethoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 3662510) is 5-[(2-cyclopentylacetyl)-[2-(2,5-dimethoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

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

The canonical SMILES for 5-[(2-cyclopentylacetyl)-[2-(2,5-dimethoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is COc1ccc(OC)c(CCN(C(=O)CC2CCCC2)C2CC(C(=O)NCCO)=CC(Oc3ccccc3I)C2O)c1.

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

The InChIKey is JBJQWPCIXJVQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41IN2O7/c1-40-24-11-12-27(41-2)22(18-24)13-15-35(30(37)17-21-7-3-4-8-21)26-19-23(32(39)34-14-16-36)20-29(31(26)38)42-28-10-6-5-9-25(28)33/h5-6,9-12,18,20-21,26,29,31,36,38H,3-4,7-8,13-17,19H2,1-2H3,(H,34,39).

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

5-[(2-cyclopentylacetyl)-[2-(2,5-dimethoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 692.59 g/mol, XLogP of 3.88, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-cyclopentylacetyl)-[2-(2,5-dimethoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 3662510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).