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

C27H39IN2O8 — CID 4189799

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

5-[(2-cyclopentylacetyl)-(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 4189799) has the molecular formula C27H39IN2O8 and a molecular weight of 646.52 g/mol. Its IUPAC name is 5-[(2-cyclopentylacetyl)-(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-cyclopentylacetyl)-(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 4189799
• Molecular Formula: C27H39IN2O8
• Molecular Weight: 646.52 g/mol
• Exact Mass: 646.18
• IUPAC Name: 5-[(2-cyclopentylacetyl)-(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: COCCN(C(=O)CC1CCCC1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O
• InChI: InChI=1S/C27H39IN2O8/c1-36-10-8-30(24(33)13-17-5-3-4-6-17)21-14-19(27(35)29-7-9-31)15-22(25(21)34)38-26-20(28)11-18(16-32)12-23(26)37-2/h11-12,15,17,21-22,25,31-32,34H,3-10,13-14,16H2,1-2H3,(H,29,35)
• InChIKey: HAIXMARBJMSQLG-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.52
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(2-cyclopentylacetyl)-(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 4189799) is 5-[(2-cyclopentylacetyl)-(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

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

The canonical SMILES for 5-[(2-cyclopentylacetyl)-(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is COCCN(C(=O)CC1CCCC1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O.

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

The InChIKey is HAIXMARBJMSQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39IN2O8/c1-36-10-8-30(24(33)13-17-5-3-4-6-17)21-14-19(27(35)29-7-9-31)15-22(25(21)34)38-26-20(28)11-18(16-32)12-23(26)37-2/h11-12,15,17,21-22,25,31-32,34H,3-10,13-14,16H2,1-2H3,(H,29,35).

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

5-[(2-cyclopentylacetyl)-(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 646.52 g/mol, XLogP of 1.76, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-cyclopentylacetyl)-(2-methoxyethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 4189799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).