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

C33H49NO9 — CID 90926464

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

4-butoxycarbonyl-6-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (PubChem CID 90926464) has the molecular formula C33H49NO9 and a molecular weight of 603.75 g/mol. Its IUPAC name is 4-butoxycarbonyl-6-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 4-butoxycarbonyl-6-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• PubChem CID: 90926464
• Molecular Formula: C33H49NO9
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.34
• IUPAC Name: 4-butoxycarbonyl-6-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxy-4-methylpyrrol-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(-c2c(C(C)C)cccc2C(C)C)c1O)C(=O)OCCO
• InChI: InChI=1S/C33H49NO9/c1-8-9-14-42-32(40)23(16-21(6)31(38)39)17-24(33(41)43-15-13-35)18-27-22(7)29(36)34(30(27)37)28-25(19(2)3)11-10-12-26(28)20(4)5/h10-12,19-21,23-24,35-37H,8-9,13-18H2,1-7H3,(H,38,39)
• InChIKey: GYSVNVYGXLPWSQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 155.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	5.60
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-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

The IUPAC name of 4-butoxycarbonyl-6-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (CID 90926464) is 4-butoxycarbonyl-6-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

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

The canonical SMILES for 4-butoxycarbonyl-6-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxy-4-methylpyrrol-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(-c2c(C(C)C)cccc2C(C)C)c1O)C(=O)OCCO.

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

The InChIKey is GYSVNVYGXLPWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO9/c1-8-9-14-42-32(40)23(16-21(6)31(38)39)17-24(33(41)43-15-13-35)18-27-22(7)29(36)34(30(27)37)28-25(19(2)3)11-10-12-26(28)20(4)5/h10-12,19-21,23-24,35-37H,8-9,13-18H2,1-7H3,(H,38,39).

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

4-butoxycarbonyl-6-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid has a molecular weight of 603.75 g/mol, XLogP of 5.60, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxycarbonyl-6-[[1-[2,6-di(propan-2-yl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 90926464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).