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

C34H53IN2O7 — CID 3434697

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

5-[dodecanoyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 3434697) has the molecular formula C34H53IN2O7 and a molecular weight of 728.71 g/mol. Its IUPAC name is 5-[dodecanoyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[dodecanoyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 3434697
• Molecular Formula: C34H53IN2O7
• Molecular Weight: 728.71 g/mol
• Exact Mass: 728.29
• IUPAC Name: 5-[dodecanoyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: CCCCCCCCCCCC(=O)N(CCC(C)C)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O
• InChI: InChI=1S/C34H53IN2O7/c1-5-6-7-8-9-10-11-12-13-14-31(40)37(17-15-24(2)3)28-21-26(34(42)36-16-18-38)22-29(32(28)41)44-33-27(35)19-25(23-39)20-30(33)43-4/h19-20,22-24,28-29,32,38,41H,5-18,21H2,1-4H3,(H,36,42)
• InChIKey: MRQFIAJWHWCDJN-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.71
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[dodecanoyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 3434697) is 5-[dodecanoyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

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

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

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

The InChIKey is MRQFIAJWHWCDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53IN2O7/c1-5-6-7-8-9-10-11-12-13-14-31(40)37(17-15-24(2)3)28-21-26(34(42)36-16-18-38)22-29(32(28)41)44-33-27(35)19-25(23-39)20-30(33)43-4/h19-20,22-24,28-29,32,38,41H,5-18,21H2,1-4H3,(H,36,42).

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

5-[dodecanoyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 728.71 g/mol, XLogP of 5.82, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[dodecanoyl(3-methylbutyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 3434697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).