N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide

C25H45N3O8 — CID 90823851

About N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide

N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide (PubChem CID 90823851) has the molecular formula C25H45N3O8 and a molecular weight of 515.65 g/mol. Its IUPAC name is N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide
• PubChem CID: 90823851
• Molecular Formula: C25H45N3O8
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.32
• IUPAC Name: N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide
• SMILES: COC(C)(C)CCOC(C)(C)C(=O)NCCOCCOCCNC(=O)CCCn1c(O)cc(C)c1O
• InChI: InChI=1S/C25H45N3O8/c1-19-18-21(30)28(22(19)31)12-7-8-20(29)26-10-14-34-16-17-35-15-11-27-23(32)25(4,5)36-13-9-24(2,3)33-6/h18,30-31H,7-17H2,1-6H3,(H,26,29)(H,27,32)
• InChIKey: XZNRLHQRRLEFKW-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 140.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide?

The IUPAC name of N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide (CID 90823851) is N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide.

What is the SMILES notation for N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide?

The canonical SMILES for N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide is COC(C)(C)CCOC(C)(C)C(=O)NCCOCCOCCNC(=O)CCCn1c(O)cc(C)c1O.

What is the InChIKey of N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide?

The InChIKey is XZNRLHQRRLEFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N3O8/c1-19-18-21(30)28(22(19)31)12-7-8-20(29)26-10-14-34-16-17-35-15-11-27-23(32)25(4,5)36-13-9-24(2,3)33-6/h18,30-31H,7-17H2,1-6H3,(H,26,29)(H,27,32).

What are the key properties of N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide?

N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide has a molecular weight of 515.65 g/mol, XLogP of 1.86, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide is sourced from PubChem (CID 90823851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).