2-[methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate

C23H40N2O5 — CID 91389928

IUPAC2-[methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate
SMILESCCCC(CC)(CC)c1cc(O)n(CCCC(=O)OCCN(C)C(=O)C(C)C)c1O
InChIInChI=1S/C23H40N2O5/c1-7-12-23(8-2,9-3)18-16-19(26)25(22(18)29)13-10-11-20(27)30-15-14-24(6)21(28)17(4)5/h16-17,26,29H,7-15H2,1-6H3
InChIKeyNZTFQAQLSADZPK-UHFFFAOYSA-N
MW424.58 g/mol
LogP4.20
Rot. Bonds13

About 2-[methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate

2-[methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate (PubChem CID 91389928) has the molecular formula C23H40N2O5 and a molecular weight of 424.58 g/mol. Its IUPAC name is 2-[methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate.

Molecular Properties

Compound Name2-[methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate
PubChem CID91389928
Molecular FormulaC23H40N2O5
Molecular Weight424.58 g/mol
Exact Mass424.29
IUPAC Name2-[methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate
SMILESCCCC(CC)(CC)c1cc(O)n(CCCC(=O)OCCN(C)C(=O)C(C)C)c1O
InChIInChI=1S/C23H40N2O5/c1-7-12-23(8-2,9-3)18-16-19(26)25(22(18)29)13-10-11-20(27)30-15-14-24(6)21(28)17(4)5/h16-17,26,29H,7-15H2,1-6H3
InChIKeyNZTFQAQLSADZPK-UHFFFAOYSA-N
XLogP4.20
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53821465
methyl (2S)-2-[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]-4-methylpentanoate
CID 53875572
6-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 54195405
Bis[2-(2,5-dihydroxy-3-octadecylpyrrol-1-yl)ethyl] decanedioate
CID 91264550
N-[2-[2-[2-[4-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropanamide
CID 91588544
13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]-N-(2-hydroxyethyl)octadeca-9,11-dienamide
CID 123250283
2-Hydroxyethyl 13-[2,5-dihydroxy-1-(2-hydroxyethyl)pyrrol-3-yl]octadeca-9,11-dienoate
CID 123252881
7-[2,5-Dihydroxy-1-(2-sulfooxyethyl)pyrrol-3-yl]-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid
CID 123295966
3-(3-cyclononyl-2,5-dihydroxypyrrol-1-yl)-N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 123313904
3-(2,5-dihydroxy-3-propylpyrrol-1-yl)-N-[2-(3-methylbutoxy)ethyl]propanamide
CID 123398823
7-(2,5-Dihydroxy-1-methylpyrrol-3-yl)-3,3,5,5,12,12,14,14-octamethylpentadec-8-enoic acid
CID 123825397
3-[2-[2-[3-(3-Cyclopentyl-2,5-dihydroxypyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoic acid
CID 123891808

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate?
The IUPAC name of 2-[methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate (CID 91389928) is 2-[methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate.
What is the SMILES notation for 2-[methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate?
The canonical SMILES for 2-[methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate is CCCC(CC)(CC)c1cc(O)n(CCCC(=O)OCCN(C)C(=O)C(C)C)c1O.
What is the InChIKey of 2-[methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate?
The InChIKey is NZTFQAQLSADZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O5/c1-7-12-23(8-2,9-3)18-16-19(26)25(22(18)29)13-10-11-20(27)30-15-14-24(6)21(28)17(4)5/h16-17,26,29H,7-15H2,1-6H3.
What are the key properties of 2-[methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate?
2-[methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate has a molecular weight of 424.58 g/mol, XLogP of 4.20, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-methylpropanoyl)amino]ethyl 4-[3-(3-ethylhexan-3-yl)-2,5-dihydroxypyrrol-1-yl]butanoate is sourced from PubChem (CID 91389928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).