4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid

C22H28N2O4 — CID 120542137

IUPAC4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1cc(C)cc(-n2c(C)cc(C(=O)NCC3(C(=O)O)CCOCC3)c2C)c1
InChIInChI=1S/C22H28N2O4/c1-14-9-15(2)11-18(10-14)24-16(3)12-19(17(24)4)20(25)23-13-22(21(26)27)5-7-28-8-6-22/h9-12H,5-8,13H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyLXMWCAIERYTWAZ-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.32
Rot. Bonds5

About 4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542137) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542137
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1cc(C)cc(-n2c(C)cc(C(=O)NCC3(C(=O)O)CCOCC3)c2C)c1
InChIInChI=1S/C22H28N2O4/c1-14-9-15(2)11-18(10-14)24-16(3)12-19(17(24)4)20(25)23-13-22(21(26)27)5-7-28-8-6-22/h9-12H,5-8,13H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyLXMWCAIERYTWAZ-UHFFFAOYSA-N
XLogP3.32
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541842
4-[[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541625
4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542427
4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542073
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197
1-(3,5-dimethylphenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide
CID 119503745
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275
4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438299
4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438424
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
1-benzyl-N-[(4-carbamoyloxan-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 136578278

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120542137) is 4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid is Cc1cc(C)cc(-n2c(C)cc(C(=O)NCC3(C(=O)O)CCOCC3)c2C)c1.
What is the InChIKey of 4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is LXMWCAIERYTWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-14-9-15(2)11-18(10-14)24-16(3)12-19(17(24)4)20(25)23-13-22(21(26)27)5-7-28-8-6-22/h9-12H,5-8,13H2,1-4H3,(H,23,25)(H,26,27).
What are the key properties of 4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).