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

C29H36F3NO10 — CID 91080073

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

4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2,2,2-trifluoroacetyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (PubChem CID 91080073) has the molecular formula C29H36F3NO10 and a molecular weight of 615.60 g/mol. Its IUPAC name is 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2,2,2-trifluoroacetyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2,2,2-trifluoroacetyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• PubChem CID: 91080073
• Molecular Formula: C29H36F3NO10
• Molecular Weight: 615.60 g/mol
• Exact Mass: 615.23
• IUPAC Name: 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2,2,2-trifluoroacetyl)phenyl]pyrrol-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(-c2ccc(C(=O)C(F)(F)F)cc2)c1O)C(=O)OCCO
• InChI: InChI=1S/C29H36F3NO10/c1-4-5-11-42-27(40)19(13-16(2)26(38)39)14-20(28(41)43-12-10-34)15-22-17(3)24(36)33(25(22)37)21-8-6-18(7-9-21)23(35)29(30,31)32/h6-9,16,19-20,34,36-37H,4-5,10-15H2,1-3H3,(H,38,39)
• InChIKey: ONHJTPAFNCKUOI-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 172.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.60
LogP ≤ 5	4.10
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 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2,2,2-trifluoroacetyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

The IUPAC name of 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2,2,2-trifluoroacetyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (CID 91080073) is 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2,2,2-trifluoroacetyl)phenyl]pyrrol-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-[4-(2,2,2-trifluoroacetyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?

The canonical SMILES for 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2,2,2-trifluoroacetyl)phenyl]pyrrol-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(-c2ccc(C(=O)C(F)(F)F)cc2)c1O)C(=O)OCCO.

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

The InChIKey is ONHJTPAFNCKUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3NO10/c1-4-5-11-42-27(40)19(13-16(2)26(38)39)14-20(28(41)43-12-10-34)15-22-17(3)24(36)33(25(22)37)21-8-6-18(7-9-21)23(35)29(30,31)32/h6-9,16,19-20,34,36-37H,4-5,10-15H2,1-3H3,(H,38,39).

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

4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2,2,2-trifluoroacetyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid has a molecular weight of 615.60 g/mol, XLogP of 4.10, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2,2,2-trifluoroacetyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 91080073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).