5-[3-ethoxypropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

C34H51IN2O9 — CID 4607697

About 5-[3-ethoxypropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

5-[3-ethoxypropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 4607697) has the molecular formula C34H51IN2O9 and a molecular weight of 758.69 g/mol. Its IUPAC name is 5-[3-ethoxypropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[3-ethoxypropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 4607697
• Molecular Formula: C34H51IN2O9
• Molecular Weight: 758.69 g/mol
• Exact Mass: 758.26
• IUPAC Name: 5-[3-ethoxypropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: CCOCCCN(C(=O)COC1CC(C)CCC1C(C)C)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O
• InChI: InChI=1S/C34H51IN2O9/c1-6-44-13-7-11-37(31(40)20-45-28-14-22(4)8-9-25(28)21(2)3)27-17-24(34(42)36-10-12-38)18-29(32(27)41)46-33-26(35)15-23(19-39)16-30(33)43-5/h15-16,18-19,21-22,25,27-29,32,38,41H,6-14,17,20H2,1-5H3,(H,36,42)
• InChIKey: OUSPVVAGEURUGU-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 143.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.69
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[3-ethoxypropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of 5-[3-ethoxypropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 4607697) is 5-[3-ethoxypropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[3-ethoxypropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for 5-[3-ethoxypropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is CCOCCCN(C(=O)COC1CC(C)CCC1C(C)C)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O.

What is the InChIKey of 5-[3-ethoxypropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is OUSPVVAGEURUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51IN2O9/c1-6-44-13-7-11-37(31(40)20-45-28-14-22(4)8-9-25(28)21(2)3)27-17-24(34(42)36-10-12-38)18-29(32(27)41)46-33-26(35)15-23(19-39)16-30(33)43-5/h15-16,18-19,21-22,25,27-29,32,38,41H,6-14,17,20H2,1-5H3,(H,36,42).

What are the key properties of 5-[3-ethoxypropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

5-[3-ethoxypropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 758.69 g/mol, XLogP of 3.76, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-ethoxypropyl-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 4607697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).