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

C32H43IN2O8 — CID 4294983

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

5-[1-adamantylmethyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 4294983) has the molecular formula C32H43IN2O8 and a molecular weight of 710.61 g/mol. Its IUPAC name is 5-[1-adamantylmethyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[1-adamantylmethyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 4294983
• Molecular Formula: C32H43IN2O8
• Molecular Weight: 710.61 g/mol
• Exact Mass: 710.21
• IUPAC Name: 5-[1-adamantylmethyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: CCOCC(=O)N(CC12CC3CC(CC(C3)C1)C2)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O
• InChI: InChI=1S/C32H43IN2O8/c1-3-42-17-28(38)35(18-32-13-19-6-20(14-32)8-21(7-19)15-32)25-11-23(31(40)34-4-5-36)12-26(29(25)39)43-30-24(33)9-22(16-37)10-27(30)41-2/h9-10,12,16,19-21,25-26,29,36,39H,3-8,11,13-15,17-18H2,1-2H3,(H,34,40)
• InChIKey: ZHTSRWVXLODEEP-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.61
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[1-adamantylmethyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 4294983) is 5-[1-adamantylmethyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

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

The canonical SMILES for 5-[1-adamantylmethyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is CCOCC(=O)N(CC12CC3CC(CC(C3)C1)C2)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O.

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

The InChIKey is ZHTSRWVXLODEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43IN2O8/c1-3-42-17-28(38)35(18-32-13-19-6-20(14-32)8-21(7-19)15-32)25-11-23(31(40)34-4-5-36)12-26(29(25)39)43-30-24(33)9-22(16-37)10-27(30)41-2/h9-10,12,16,19-21,25-26,29,36,39H,3-8,11,13-15,17-18H2,1-2H3,(H,34,40).

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

5-[1-adamantylmethyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 710.61 g/mol, XLogP of 3.11, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-adamantylmethyl-(2-ethoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 4294983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).