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

C27H37IN2O8 — CID 4676362

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

5-[cyclohexylmethyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 4676362) has the molecular formula C27H37IN2O8 and a molecular weight of 644.50 g/mol. Its IUPAC name is 5-[cyclohexylmethyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[cyclohexylmethyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 4676362
• Molecular Formula: C27H37IN2O8
• Molecular Weight: 644.50 g/mol
• Exact Mass: 644.16
• IUPAC Name: 5-[cyclohexylmethyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: COCC(=O)N(CC1CCCCC1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O
• InChI: InChI=1S/C27H37IN2O8/c1-36-16-24(33)30(14-17-6-4-3-5-7-17)21-12-19(27(35)29-8-9-31)13-22(25(21)34)38-26-20(28)10-18(15-32)11-23(26)37-2/h10-11,13,15,17,21-22,25,31,34H,3-9,12,14,16H2,1-2H3,(H,29,35)
• InChIKey: YGRYQCAPOBURPZ-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.50
LogP ≤ 5	2.08
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-[cyclohexylmethyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of 5-[cyclohexylmethyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 4676362) is 5-[cyclohexylmethyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

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

The canonical SMILES for 5-[cyclohexylmethyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COCC(=O)N(CC1CCCCC1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O.

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

The InChIKey is YGRYQCAPOBURPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37IN2O8/c1-36-16-24(33)30(14-17-6-4-3-5-7-17)21-12-19(27(35)29-8-9-31)13-22(25(21)34)38-26-20(28)10-18(15-32)11-23(26)37-2/h10-11,13,15,17,21-22,25,31,34H,3-9,12,14,16H2,1-2H3,(H,29,35).

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

5-[cyclohexylmethyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 644.50 g/mol, XLogP of 2.08, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[cyclohexylmethyl-(2-methoxyacetyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 4676362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).