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

C30H43IN2O8 — CID 4058378

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

5-[3-cyclopentylpropanoyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 4058378) has the molecular formula C30H43IN2O8 and a molecular weight of 686.58 g/mol. Its IUPAC name is 5-[3-cyclopentylpropanoyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[3-cyclopentylpropanoyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 4058378
• Molecular Formula: C30H43IN2O8
• Molecular Weight: 686.58 g/mol
• Exact Mass: 686.21
• IUPAC Name: 5-[3-cyclopentylpropanoyl(oxolan-2-ylmethyl)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(CC2CCCO2)C(=O)CCC2CCCC2)C1O
• InChI: InChI=1S/C30H43IN2O8/c1-39-26-14-20(18-35)13-23(31)29(26)41-25-16-21(30(38)32-10-11-34)15-24(28(25)37)33(17-22-7-4-12-40-22)27(36)9-8-19-5-2-3-6-19/h13-14,16,19,22,24-25,28,34-35,37H,2-12,15,17-18H2,1H3,(H,32,38)
• InChIKey: UJNWVBIXKMVCFW-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.58
LogP ≤ 5	2.69
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-[3-cyclopentylpropanoyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of 5-[3-cyclopentylpropanoyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 4058378) is 5-[3-cyclopentylpropanoyl(oxolan-2-ylmethyl)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(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for 5-[3-cyclopentylpropanoyl(oxolan-2-ylmethyl)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(CC2CCCO2)C(=O)CCC2CCCC2)C1O.

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

The InChIKey is UJNWVBIXKMVCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43IN2O8/c1-39-26-14-20(18-35)13-23(31)29(26)41-25-16-21(30(38)32-10-11-34)15-24(28(25)37)33(17-22-7-4-12-40-22)27(36)9-8-19-5-2-3-6-19/h13-14,16,19,22,24-25,28,34-35,37H,2-12,15,17-18H2,1H3,(H,32,38).

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

5-[3-cyclopentylpropanoyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 686.58 g/mol, XLogP of 2.69, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-cyclopentylpropanoyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 4058378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).