6-[[1-(4-benzoylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid

C34H41NO10 — CID 90777692

About 6-[[1-(4-benzoylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid

6-[[1-(4-benzoylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (PubChem CID 90777692) has the molecular formula C34H41NO10 and a molecular weight of 623.70 g/mol. Its IUPAC name is 6-[[1-(4-benzoylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 6-[[1-(4-benzoylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• PubChem CID: 90777692
• Molecular Formula: C34H41NO10
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.27
• IUPAC Name: 6-[[1-(4-benzoylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• SMILES: CCCCOC(=O)C(CC(C)C(=O)O)CC(Cc1c(C)c(O)n(-c2ccc(C(=O)c3ccccc3)cc2)c1O)C(=O)OCCO
• InChI: InChI=1S/C34H41NO10/c1-4-5-16-44-33(42)25(18-21(2)32(40)41)19-26(34(43)45-17-15-36)20-28-22(3)30(38)35(31(28)39)27-13-11-24(12-14-27)29(37)23-9-7-6-8-10-23/h6-14,21,25-26,36,38-39H,4-5,15-20H2,1-3H3,(H,40,41)
• InChIKey: NLSWOBPCEXNBEY-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 172.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(4-benzoylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

The IUPAC name of 6-[[1-(4-benzoylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (CID 90777692) is 6-[[1-(4-benzoylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

What is the SMILES notation for 6-[[1-(4-benzoylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

The canonical SMILES for 6-[[1-(4-benzoylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is CCCCOC(=O)C(CC(C)C(=O)O)CC(Cc1c(C)c(O)n(-c2ccc(C(=O)c3ccccc3)cc2)c1O)C(=O)OCCO.

What is the InChIKey of 6-[[1-(4-benzoylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

The InChIKey is NLSWOBPCEXNBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO10/c1-4-5-16-44-33(42)25(18-21(2)32(40)41)19-26(34(43)45-17-15-36)20-28-22(3)30(38)35(31(28)39)27-13-11-24(12-14-27)29(37)23-9-7-6-8-10-23/h6-14,21,25-26,36,38-39H,4-5,15-20H2,1-3H3,(H,40,41).

What are the key properties of 6-[[1-(4-benzoylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

6-[[1-(4-benzoylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid has a molecular weight of 623.70 g/mol, XLogP of 4.58, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(4-benzoylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 90777692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).