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

C27H37NO9 — CID 90958752

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

4-butoxycarbonyl-6-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (PubChem CID 90958752) has the molecular formula C27H37NO9 and a molecular weight of 519.59 g/mol. Its IUPAC name is 4-butoxycarbonyl-6-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 4-butoxycarbonyl-6-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• PubChem CID: 90958752
• Molecular Formula: C27H37NO9
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.25
• IUPAC Name: 4-butoxycarbonyl-6-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• SMILES: CCCCOC(=O)C(CC(C)C(=O)O)CC(Cc1c(C)c(O)n(-c2ccccc2)c1O)C(=O)OCCO
• InChI: InChI=1S/C27H37NO9/c1-4-5-12-36-26(34)19(14-17(2)25(32)33)15-20(27(35)37-13-11-29)16-22-18(3)23(30)28(24(22)31)21-9-7-6-8-10-21/h6-10,17,19-20,29-31H,4-5,11-16H2,1-3H3,(H,32,33)
• InChIKey: CFMMNZHCLIOHNK-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 155.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	3.35
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 4-butoxycarbonyl-6-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

The IUPAC name of 4-butoxycarbonyl-6-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (CID 90958752) is 4-butoxycarbonyl-6-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

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

The canonical SMILES for 4-butoxycarbonyl-6-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is CCCCOC(=O)C(CC(C)C(=O)O)CC(Cc1c(C)c(O)n(-c2ccccc2)c1O)C(=O)OCCO.

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

The InChIKey is CFMMNZHCLIOHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO9/c1-4-5-12-36-26(34)19(14-17(2)25(32)33)15-20(27(35)37-13-11-29)16-22-18(3)23(30)28(24(22)31)21-9-7-6-8-10-21/h6-10,17,19-20,29-31H,4-5,11-16H2,1-3H3,(H,32,33).

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

4-butoxycarbonyl-6-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid has a molecular weight of 519.59 g/mol, XLogP of 3.35, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxycarbonyl-6-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 90958752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).