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

C30H37IN2O8 — CID 4169451

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

5-[butanoyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 4169451) has the molecular formula C30H37IN2O8 and a molecular weight of 680.54 g/mol. Its IUPAC name is 5-[butanoyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[butanoyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 4169451
• Molecular Formula: C30H37IN2O8
• Molecular Weight: 680.54 g/mol
• Exact Mass: 680.16
• IUPAC Name: 5-[butanoyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: CCCC(=O)N(CCc1cccc(OC)c1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O
• InChI: InChI=1S/C30H37IN2O8/c1-4-6-27(36)33(11-9-19-7-5-8-22(13-19)39-2)24-16-21(30(38)32-10-12-34)17-25(28(24)37)41-29-23(31)14-20(18-35)15-26(29)40-3/h5,7-8,13-15,17-18,24-25,28,34,37H,4,6,9-12,16H2,1-3H3,(H,32,38)
• InChIKey: QQAYIINVQPRRKS-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.54
LogP ≤ 5	2.91
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-[butanoyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of 5-[butanoyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 4169451) is 5-[butanoyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

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

The canonical SMILES for 5-[butanoyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is CCCC(=O)N(CCc1cccc(OC)c1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O.

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

The InChIKey is QQAYIINVQPRRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37IN2O8/c1-4-6-27(36)33(11-9-19-7-5-8-22(13-19)39-2)24-16-21(30(38)32-10-12-34)17-25(28(24)37)41-29-23(31)14-20(18-35)15-26(29)40-3/h5,7-8,13-15,17-18,24-25,28,34,37H,4,6,9-12,16H2,1-3H3,(H,32,38).

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

5-[butanoyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 680.54 g/mol, XLogP of 2.91, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[butanoyl-[2-(3-methoxyphenyl)ethyl]amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 4169451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).