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

C31H45NO9 — CID 91227321

IUPAC4-butoxycarbonyl-6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-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(-c2c(CC)cccc2CC)c1O)C(=O)OCCO
InChIInChI=1S/C31H45NO9/c1-6-9-14-40-30(38)23(16-19(4)29(36)37)17-24(31(39)41-15-13-33)18-25-20(5)27(34)32(28(25)35)26-21(7-2)11-10-12-22(26)8-3/h10-12,19,23-24,33-35H,6-9,13-18H2,1-5H3,(H,36,37)
InChIKeyOONIQQDNVRQJEG-UHFFFAOYSA-N
MW575.70 g/mol
LogP4.48
Rot. Bonds17

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

4-butoxycarbonyl-6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (PubChem CID 91227321) has the molecular formula C31H45NO9 and a molecular weight of 575.70 g/mol. Its IUPAC name is 4-butoxycarbonyl-6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name4-butoxycarbonyl-6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
PubChem CID91227321
Molecular FormulaC31H45NO9
Molecular Weight575.70 g/mol
Exact Mass575.31
IUPAC Name4-butoxycarbonyl-6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-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(-c2c(CC)cccc2CC)c1O)C(=O)OCCO
InChIInChI=1S/C31H45NO9/c1-6-9-14-40-30(38)23(16-19(4)29(36)37)17-24(31(39)41-15-13-33)18-25-20(5)27(34)32(28(25)35)26-21(7-2)11-10-12-22(26)8-3/h10-12,19,23-24,33-35H,6-9,13-18H2,1-5H3,(H,36,37)
InChIKeyOONIQQDNVRQJEG-UHFFFAOYSA-N
XLogP4.48
TPSA155.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.70
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[[1-(1-adamantyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 90795030
4-butoxycarbonyl-6-[(1-cyclohexyl-4-methyl-2,5-dioxopyrrolidin-3-yl)methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 59642360
butyl 2-(2,6-diethylanilino)propanoate
CID 20574818
4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-6-[[4-methyl-2,5-dioxo-1-[4-(phenylcarbamoyl)phenyl]pyrrolidin-3-yl]methyl]-7-oxoheptanoic acid
CID 59642286
(2S,4S)-4-[[(3S,4S)-4-(1-butoxy-2-methyl-1-oxobutan-2-yl)-1-(2,6-diethylphenyl)-2,5-dioxopyrrolidin-3-yl]methyl]-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoic acid
CID 71216707
6-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-butoxycarbonyl-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid
CID 59642339
butyl 2-(2-ethyl-6-methylanilino)propanoate
CID 20574885
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
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)-4-methyl-2,5-dioxopyrrolidin-3-yl]methyl]-4-methylpentanedioate
CID 59642258
2-butoxy-3-(2,6-dimethylphenyl)propanoic acid
CID 133245185
1-O-butyl 5-O-(2-hydroxyethyl) 4-[2-[3-(diethylamino)propylcarbamoyl]butyl]-2-methylpentanedioate
CID 58586512
3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320927

Frequently Asked Questions

What is the IUPAC name of 4-butoxycarbonyl-6-[[1-(2,6-diethylphenyl)-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-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid (CID 91227321) is 4-butoxycarbonyl-6-[[1-(2,6-diethylphenyl)-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-diethylphenyl)-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-diethylphenyl)-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(CC)cccc2CC)c1O)C(=O)OCCO.
What is the InChIKey of 4-butoxycarbonyl-6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?
The InChIKey is OONIQQDNVRQJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO9/c1-6-9-14-40-30(38)23(16-19(4)29(36)37)17-24(31(39)41-15-13-33)18-25-20(5)27(34)32(28(25)35)26-21(7-2)11-10-12-22(26)8-3/h10-12,19,23-24,33-35H,6-9,13-18H2,1-5H3,(H,36,37).
What are the key properties of 4-butoxycarbonyl-6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid?
4-butoxycarbonyl-6-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid has a molecular weight of 575.70 g/mol, XLogP of 4.48, 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-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-7-(2-hydroxyethoxy)-2-methyl-7-oxoheptanoic acid is sourced from PubChem (CID 91227321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).