1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid

C14H18N4O3 — CID 79324255

IUPAC1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)NCCCCn1ccnc1
InChIInChI=1S/C14H18N4O3/c19-13(10-18-8-3-4-12(18)14(20)21)16-5-1-2-7-17-9-6-15-11-17/h3-4,6,8-9,11H,1-2,5,7,10H2,(H,16,19)(H,20,21)
InChIKeyFDQCGWYYIGDKRW-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.98
Rot. Bonds8

About 1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79324255) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79324255
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESO=C(Cn1cccc1C(=O)O)NCCCCn1ccnc1
InChIInChI=1S/C14H18N4O3/c19-13(10-18-8-3-4-12(18)14(20)21)16-5-1-2-7-17-9-6-15-11-17/h3-4,6,8-9,11H,1-2,5,7,10H2,(H,16,19)(H,20,21)
InChIKeyFDQCGWYYIGDKRW-UHFFFAOYSA-N
XLogP0.98
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-imidazol-1-ylethylcarbamoyl)pyrrol-1-yl]acetic acid
CID 79324658
1-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]pyrrole-2-carboxylic acid
CID 79325040
N-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]benzamide
CID 110443115
2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
CID 146083026
N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide
CID 35513194
2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569804
N-(4-imidazol-1-ylbutyl)-1H-pyrrole-2-carboxamide
CID 110445327
1-[2-[2-(dimethylsulfamoyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 106341876
N-(4-imidazol-1-ylbutyl)-4-pyridin-4-ylbutanamide
CID 175659813
N-(3-imidazol-1-ylpropyl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 51328575
4-(4-imidazol-1-ylbutylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65299659
N-(3-imidazol-1-ylpropyl)-2-pyridin-2-ylacetamide
CID 110468194

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79324255) is 1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid is O=C(Cn1cccc1C(=O)O)NCCCCn1ccnc1.
What is the InChIKey of 1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is FDQCGWYYIGDKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c19-13(10-18-8-3-4-12(18)14(20)21)16-5-1-2-7-17-9-6-15-11-17/h3-4,6,8-9,11H,1-2,5,7,10H2,(H,16,19)(H,20,21).
What are the key properties of 1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79324255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).