1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-2-methylpentanedioate

C28H42N2O7 — CID 91226168

IUPAC1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-2-methylpentanedioate
SMILESCCc1cccc(CC)c1-n1c(O)c(C)c(CC(CC(C)C(=O)OCCN(C)C)C(=O)OCCO)c1O
InChIInChI=1S/C28H42N2O7/c1-7-20-10-9-11-21(8-2)24(20)30-25(32)19(4)23(26(30)33)17-22(28(35)37-15-13-31)16-18(3)27(34)36-14-12-29(5)6/h9-11,18,22,31-33H,7-8,12-17H2,1-6H3
InChIKeyCYMHNZFLTORJQR-UHFFFAOYSA-N
MW518.65 g/mol
LogP3.15
Rot. Bonds14

About 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-2-methylpentanedioate

1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-2-methylpentanedioate (PubChem CID 91226168) has the molecular formula C28H42N2O7 and a molecular weight of 518.65 g/mol. Its IUPAC name is 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-2-methylpentanedioate.

Molecular Properties

Compound Name1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-2-methylpentanedioate
PubChem CID91226168
Molecular FormulaC28H42N2O7
Molecular Weight518.65 g/mol
Exact Mass518.30
IUPAC Name1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-2-methylpentanedioate
SMILESCCc1cccc(CC)c1-n1c(O)c(C)c(CC(CC(C)C(=O)OCCN(C)C)C(=O)OCCO)c1O
InChIInChI=1S/C28H42N2O7/c1-7-20-10-9-11-21(8-2)24(20)30-25(32)19(4)23(26(30)33)17-22(28(35)37-15-13-31)16-18(3)27(34)36-14-12-29(5)6/h9-11,18,22,31-33H,7-8,12-17H2,1-6H3
InChIKeyCYMHNZFLTORJQR-UHFFFAOYSA-N
XLogP3.15
TPSA121.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-2-methylpentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[1-[3,5-Bis(trifluoromethyl)phenyl]-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 90753421
2-[2-[1-(2,6-Diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-oxopropyl]-4-(2-hydroxyethoxycarbonyl)-4-methylhexanoic acid
CID 91158599
4-Butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-[3-phenyl-5-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 91357185
2-[4-[[1-(2,6-Diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-5-(2-hydroxyethoxy)-2-methyl-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 90728437
4-Butoxycarbonyl-6-[[2,5-dihydroxy-4-methyl-1-(3-phenylphenyl)pyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 90731528
1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-methylpentanedioate
CID 90807194
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
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
4-Butoxycarbonyl-6-[(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 90958752
2-Hydroxyethyl 5-amino-4-(2,5-dihydroxy-4-methyl-1-phenylpyrrol-3-yl)-2-ethyl-2,4-dimethyl-5-oxopentanoate
CID 91069846
4-Butoxycarbonyl-6-[(1-cyclohexyl-2,5-dihydroxy-4-methylpyrrol-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 91176104
6-[(2,5-Dihydroxy-4-methyl-1-naphthalen-1-ylpyrrol-3-yl)methyl]-4-ethoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 91183972

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-2-methylpentanedioate?
The IUPAC name of 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-2-methylpentanedioate (CID 91226168) is 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-2-methylpentanedioate.
What is the SMILES notation for 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-2-methylpentanedioate?
The canonical SMILES for 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-2-methylpentanedioate is CCc1cccc(CC)c1-n1c(O)c(C)c(CC(CC(C)C(=O)OCCN(C)C)C(=O)OCCO)c1O.
What is the InChIKey of 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-2-methylpentanedioate?
The InChIKey is CYMHNZFLTORJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O7/c1-7-20-10-9-11-21(8-2)24(20)30-25(32)19(4)23(26(30)33)17-22(28(35)37-15-13-31)16-18(3)27(34)36-14-12-29(5)6/h9-11,18,22,31-33H,7-8,12-17H2,1-6H3.
What are the key properties of 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-2-methylpentanedioate?
1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-2-methylpentanedioate has a molecular weight of 518.65 g/mol, XLogP of 3.15, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(dimethylamino)ethyl] 5-O-(2-hydroxyethyl) 4-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-2-methylpentanedioate is sourced from PubChem (CID 91226168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).