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

C35H41NO9 — CID 90939789

IUPAC4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2-phenylethynyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
SMILESCCCCOC(=O)C(CC(C)C(=O)O)CC(Cc1c(C)c(O)n(-c2ccc(C#Cc3ccccc3)cc2)c1O)C(=O)OCCO
InChIInChI=1S/C35H41NO9/c1-4-5-18-44-34(42)27(20-23(2)33(40)41)21-28(35(43)45-19-17-37)22-30-24(3)31(38)36(32(30)39)29-15-13-26(14-16-29)12-11-25-9-7-6-8-10-25/h6-10,13-16,23,27-28,37-39H,4-5,17-22H2,1-3H3,(H,40,41)
InChIKeyJXBDGNYPEMVWGO-UHFFFAOYSA-N
MW619.71 g/mol
LogP4.75
Rot. Bonds15

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

4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2-phenylethynyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (PubChem CID 90939789) has the molecular formula C35H41NO9 and a molecular weight of 619.71 g/mol. Its IUPAC name is 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2-phenylethynyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2-phenylethynyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
PubChem CID90939789
Molecular FormulaC35H41NO9
Molecular Weight619.71 g/mol
Exact Mass619.28
IUPAC Name4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2-phenylethynyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
SMILESCCCCOC(=O)C(CC(C)C(=O)O)CC(Cc1c(C)c(O)n(-c2ccc(C#Cc3ccccc3)cc2)c1O)C(=O)OCCO
InChIInChI=1S/C35H41NO9/c1-4-5-18-44-34(42)27(20-23(2)33(40)41)21-28(35(43)45-19-17-37)22-30-24(3)31(38)36(32(30)39)29-15-13-26(14-16-29)12-11-25-9-7-6-8-10-25/h6-10,13-16,23,27-28,37-39H,4-5,17-22H2,1-3H3,(H,40,41)
InChIKeyJXBDGNYPEMVWGO-UHFFFAOYSA-N
XLogP4.75
TPSA155.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.71
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2-phenylethynyl)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-phenylethynyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (CID 90939789) is 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2-phenylethynyl)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-phenylethynyl)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-phenylethynyl)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#Cc3ccccc3)cc2)c1O)C(=O)OCCO.
What is the InChIKey of 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2-phenylethynyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?
The InChIKey is JXBDGNYPEMVWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO9/c1-4-5-18-44-34(42)27(20-23(2)33(40)41)21-28(35(43)45-19-17-37)22-30-24(3)31(38)36(32(30)39)29-15-13-26(14-16-29)12-11-25-9-7-6-8-10-25/h6-10,13-16,23,27-28,37-39H,4-5,17-22H2,1-3H3,(H,40,41).
What are the key properties of 4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2-phenylethynyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?
4-butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[4-(2-phenylethynyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid has a molecular weight of 619.71 g/mol, XLogP of 4.75, 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-[4-(2-phenylethynyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 90939789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).