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

C30H43IN2O8 — CID 4095220

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

5-[3-cyclopentylpropanoyl(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 4095220) has the molecular formula C30H43IN2O8 and a molecular weight of 686.58 g/mol. Its IUPAC name is 5-[3-cyclopentylpropanoyl(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[3-cyclopentylpropanoyl(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 4095220
• Molecular Formula: C30H43IN2O8
• Molecular Weight: 686.58 g/mol
• Exact Mass: 686.21
• IUPAC Name: 5-[3-cyclopentylpropanoyl(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: CCOCCCN(C(=O)CCC1CCCC1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O
• InChI: InChI=1S/C30H43IN2O8/c1-3-40-14-6-12-33(27(36)10-9-20-7-4-5-8-20)24-17-22(30(38)32-11-13-34)18-25(28(24)37)41-29-23(31)15-21(19-35)16-26(29)39-2/h15-16,18-20,24-25,28,34,37H,3-14,17H2,1-2H3,(H,32,38)
• InChIKey: OSVPPUUJALTUGB-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.58
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-cyclopentylpropanoyl(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of 5-[3-cyclopentylpropanoyl(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 4095220) is 5-[3-cyclopentylpropanoyl(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

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

The canonical SMILES for 5-[3-cyclopentylpropanoyl(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is CCOCCCN(C(=O)CCC1CCCC1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O.

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

The InChIKey is OSVPPUUJALTUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43IN2O8/c1-3-40-14-6-12-33(27(36)10-9-20-7-4-5-8-20)24-17-22(30(38)32-11-13-34)18-25(28(24)37)41-29-23(31)15-21(19-35)16-26(29)39-2/h15-16,18-20,24-25,28,34,37H,3-14,17H2,1-2H3,(H,32,38).

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

5-[3-cyclopentylpropanoyl(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 686.58 g/mol, XLogP of 3.25, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-cyclopentylpropanoyl(3-ethoxypropyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 4095220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).