4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide

C₂₆H₄₆N₂O₅ — CID 123211061

About 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide

4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide (PubChem CID 123211061) has the molecular formula C₂₆H₄₆N₂O₅ and a molecular weight of 466.66 g/mol. Its IUPAC name is 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide
• PubChem CID: 123211061
• Molecular Formula: C₂₆H₄₆N₂O₅
• Molecular Weight: 466.66 g/mol
• Exact Mass: 466.34
• IUPAC Name: 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide
• SMILES: CC(=O)C(C)(C)CCOC(C)(C)CCC(C)(C)NC(=O)CCC(C)(C)n1c(O)cc(C)c1O
• InChI: InChI=1S/C26H46N2O5/c1-18-17-21(31)28(22(18)32)25(7,8)12-11-20(30)27-24(5,6)13-14-26(9,10)33-16-15-23(3,4)19(2)29/h17,31-32H,11-16H2,1-10H3,(H,27,30)
• InChIKey: SQPGSKUYLVCTOJ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 100.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.66
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide?

The IUPAC name of 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide (CID 123211061) is 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide.

What is the SMILES notation for 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide?

The canonical SMILES for 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide is CC(=O)C(C)(C)CCOC(C)(C)CCC(C)(C)NC(=O)CCC(C)(C)n1c(O)cc(C)c1O.

What is the InChIKey of 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide?

The InChIKey is SQPGSKUYLVCTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O5/c1-18-17-21(31)28(22(18)32)25(7,8)12-11-20(30)27-24(5,6)13-14-26(9,10)33-16-15-23(3,4)19(2)29/h17,31-32H,11-16H2,1-10H3,(H,27,30).

What are the key properties of 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide?

4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide has a molecular weight of 466.66 g/mol, XLogP of 5.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-[5-(3,3-dimethyl-4-oxopentoxy)-2,5-dimethylhexan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 123211061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123211061 — identifiers, structure, computed properties (public domain)

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