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

C26H39IN2O7 — CID 5236867

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

5-[butanoyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 5236867) has the molecular formula C26H39IN2O7 and a molecular weight of 618.51 g/mol. Its IUPAC name is 5-[butanoyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[butanoyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 5236867
• Molecular Formula: C26H39IN2O7
• Molecular Weight: 618.51 g/mol
• Exact Mass: 618.18
• IUPAC Name: 5-[butanoyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: CCCC(=O)N(CCC(C)C)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O
• InChI: InChI=1S/C26H39IN2O7/c1-5-6-23(32)29(9-7-16(2)3)20-13-18(26(34)28-8-10-30)14-21(24(20)33)36-25-19(27)11-17(15-31)12-22(25)35-4/h11-12,14,16,20-21,24,30-31,33H,5-10,13,15H2,1-4H3,(H,28,34)
• InChIKey: UHAMKJNQZZVGNG-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.51
LogP ≤ 5	2.38
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-[butanoyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of 5-[butanoyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 5236867) is 5-[butanoyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

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

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

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

The InChIKey is UHAMKJNQZZVGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39IN2O7/c1-5-6-23(32)29(9-7-16(2)3)20-13-18(26(34)28-8-10-30)14-21(24(20)33)36-25-19(27)11-17(15-31)12-22(25)35-4/h11-12,14,16,20-21,24,30-31,33H,5-10,13,15H2,1-4H3,(H,28,34).

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

5-[butanoyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 618.51 g/mol, XLogP of 2.38, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[butanoyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 5236867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).