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

C31H39IN2O6 — CID 4601572

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

5-[(2-cyclopentylacetyl)-[2-(3-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 4601572) has the molecular formula C31H39IN2O6 and a molecular weight of 662.57 g/mol. Its IUPAC name is 5-[(2-cyclopentylacetyl)-[2-(3-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-cyclopentylacetyl)-[2-(3-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 4601572
• Molecular Formula: C31H39IN2O6
• Molecular Weight: 662.57 g/mol
• Exact Mass: 662.19
• IUPAC Name: 5-[(2-cyclopentylacetyl)-[2-(3-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: COc1cccc(CCN(C(=O)CC2CCCC2)C2CC(C(=O)NCCO)=CC(Oc3ccccc3I)C2O)c1
• InChI: InChI=1S/C31H39IN2O6/c1-39-24-10-6-9-22(17-24)13-15-34(29(36)18-21-7-2-3-8-21)26-19-23(31(38)33-14-16-35)20-28(30(26)37)40-27-12-5-4-11-25(27)32/h4-6,9-12,17,20-21,26,28,30,35,37H,2-3,7-8,13-16,18-19H2,1H3,(H,33,38)
• InChIKey: UQOKKDSCVJSDNF-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.57
LogP ≤ 5	3.87
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 5-[(2-cyclopentylacetyl)-[2-(3-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The IUPAC name of 5-[(2-cyclopentylacetyl)-[2-(3-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 4601572) is 5-[(2-cyclopentylacetyl)-[2-(3-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

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

The canonical SMILES for 5-[(2-cyclopentylacetyl)-[2-(3-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is COc1cccc(CCN(C(=O)CC2CCCC2)C2CC(C(=O)NCCO)=CC(Oc3ccccc3I)C2O)c1.

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

The InChIKey is UQOKKDSCVJSDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39IN2O6/c1-39-24-10-6-9-22(17-24)13-15-34(29(36)18-21-7-2-3-8-21)26-19-23(31(38)33-14-16-35)20-28(30(26)37)40-27-12-5-4-11-25(27)32/h4-6,9-12,17,20-21,26,28,30,35,37H,2-3,7-8,13-16,18-19H2,1H3,(H,33,38).

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

5-[(2-cyclopentylacetyl)-[2-(3-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 662.57 g/mol, XLogP of 3.87, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-cyclopentylacetyl)-[2-(3-methoxyphenyl)ethyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 4601572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).