3-[(5-tert-butyl-2-methyl-1-propylpyrrole-3-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid

C26H38N2O3 — CID 118727466

IUPAC3-[(5-tert-butyl-2-methyl-1-propylpyrrole-3-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid
SMILESCCCn1c(C(C)(C)C)cc(C(=O)NC(CC(=O)O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C26H38N2O3/c1-9-14-28-17(2)20(15-22(28)26(6,7)8)24(31)27-21(16-23(29)30)18-10-12-19(13-11-18)25(3,4)5/h10-13,15,21H,9,14,16H2,1-8H3,(H,27,31)(H,29,30)
InChIKeyFOGURFTYQYAJDN-UHFFFAOYSA-N
MW426.60 g/mol
LogP5.75
Rot. Bonds7

About 3-[(5-tert-butyl-2-methyl-1-propylpyrrole-3-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid

3-[(5-tert-butyl-2-methyl-1-propylpyrrole-3-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid (PubChem CID 118727466) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is 3-[(5-tert-butyl-2-methyl-1-propylpyrrole-3-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(5-tert-butyl-2-methyl-1-propylpyrrole-3-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid
PubChem CID118727466
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name3-[(5-tert-butyl-2-methyl-1-propylpyrrole-3-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid
SMILESCCCn1c(C(C)(C)C)cc(C(=O)NC(CC(=O)O)c2ccc(C(C)(C)C)cc2)c1C
InChIInChI=1S/C26H38N2O3/c1-9-14-28-17(2)20(15-22(28)26(6,7)8)24(31)27-21(16-23(29)30)18-10-12-19(13-11-18)25(3,4)5/h10-13,15,21H,9,14,16H2,1-8H3,(H,27,31)(H,29,30)
InChIKeyFOGURFTYQYAJDN-UHFFFAOYSA-N
XLogP5.75
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-2-methyl-1-propylpyrrole-3-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid?
The IUPAC name of 3-[(5-tert-butyl-2-methyl-1-propylpyrrole-3-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid (CID 118727466) is 3-[(5-tert-butyl-2-methyl-1-propylpyrrole-3-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid.
What is the SMILES notation for 3-[(5-tert-butyl-2-methyl-1-propylpyrrole-3-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid?
The canonical SMILES for 3-[(5-tert-butyl-2-methyl-1-propylpyrrole-3-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid is CCCn1c(C(C)(C)C)cc(C(=O)NC(CC(=O)O)c2ccc(C(C)(C)C)cc2)c1C.
What is the InChIKey of 3-[(5-tert-butyl-2-methyl-1-propylpyrrole-3-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid?
The InChIKey is FOGURFTYQYAJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-9-14-28-17(2)20(15-22(28)26(6,7)8)24(31)27-21(16-23(29)30)18-10-12-19(13-11-18)25(3,4)5/h10-13,15,21H,9,14,16H2,1-8H3,(H,27,31)(H,29,30).
What are the key properties of 3-[(5-tert-butyl-2-methyl-1-propylpyrrole-3-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid?
3-[(5-tert-butyl-2-methyl-1-propylpyrrole-3-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid has a molecular weight of 426.60 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-2-methyl-1-propylpyrrole-3-carbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid is sourced from PubChem (CID 118727466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).