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

C34H42N2O10 — CID 91012136

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

4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(phenylcarbamoyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (PubChem CID 91012136) has the molecular formula C34H42N2O10 and a molecular weight of 638.71 g/mol. Its IUPAC name is 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(phenylcarbamoyl)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-(phenylcarbamoyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
• PubChem CID: 91012136
• Molecular Formula: C34H42N2O10
• Molecular Weight: 638.71 g/mol
• Exact Mass: 638.28
• IUPAC Name: 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(phenylcarbamoyl)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)Nc3ccccc3)cc2)c1O)C(=O)OCCO
• InChI: InChI=1S/C34H42N2O10/c1-4-5-16-45-33(43)24(18-21(2)32(41)42)19-25(34(44)46-17-15-37)20-28-22(3)30(39)36(31(28)40)27-13-11-23(12-14-27)29(38)35-26-9-7-6-8-10-26/h6-14,21,24-25,37,39-40H,4-5,15-20H2,1-3H3,(H,35,38)(H,41,42)
• InChIKey: UJAHAZRNIVHBRS-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 184.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.71
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	5
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-(phenylcarbamoyl)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-(phenylcarbamoyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (CID 91012136) is 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(phenylcarbamoyl)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-(phenylcarbamoyl)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-(phenylcarbamoyl)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)Nc3ccccc3)cc2)c1O)C(=O)OCCO.

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

The InChIKey is UJAHAZRNIVHBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O10/c1-4-5-16-45-33(43)24(18-21(2)32(41)42)19-25(34(44)46-17-15-37)20-28-22(3)30(39)36(31(28)40)27-13-11-23(12-14-27)29(38)35-26-9-7-6-8-10-26/h6-14,21,24-25,37,39-40H,4-5,15-20H2,1-3H3,(H,35,38)(H,41,42).

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

4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(phenylcarbamoyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid has a molecular weight of 638.71 g/mol, XLogP of 4.60, 17 rotatable bonds, 5 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-(phenylcarbamoyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 91012136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).