5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid

C18H22N2O3 — CID 119234907

IUPAC5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid
SMILESCc1cc(C(=O)NCCCCC(=O)O)c(C)n1-c1ccccc1
InChIInChI=1S/C18H22N2O3/c1-13-12-16(18(23)19-11-7-6-10-17(21)22)14(2)20(13)15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyUSCLMRRYRYYWNI-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.08
Rot. Bonds7

About 5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid

5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid (PubChem CID 119234907) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid
PubChem CID119234907
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid
SMILESCc1cc(C(=O)NCCCCC(=O)O)c(C)n1-c1ccccc1
InChIInChI=1S/C18H22N2O3/c1-13-12-16(18(23)19-11-7-6-10-17(21)22)14(2)20(13)15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyUSCLMRRYRYYWNI-UHFFFAOYSA-N
XLogP3.08
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
CID 119235006
5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
CID 119234411
7-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]heptanoic acid
CID 75405746
2,5-dimethyl-N-(2-morpholin-4-ylethyl)-1-phenylpyrrole-3-carboxamide
CID 55348355
N-[2-(4-methoxyphenoxy)ethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 6736808
N-(3-methoxypropyl)-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 7709094
12-[(2-methylbenzoyl)amino]dodecanoic acid
CID 10759093
3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 155969519
4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid
CID 119353000
1-(4-bromophenyl)-N-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55532311
1-(4-fluorophenyl)-2,5-dimethyl-N-[3-(methylamino)propyl]pyrrole-3-carboxamide;hydrochloride
CID 119432577
2,5-dimethyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-1-phenylpyrrole-3-carboxamide
CID 131933198

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid?
The IUPAC name of 5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid (CID 119234907) is 5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for 5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid is Cc1cc(C(=O)NCCCCC(=O)O)c(C)n1-c1ccccc1.
What is the InChIKey of 5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid?
The InChIKey is USCLMRRYRYYWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13-12-16(18(23)19-11-7-6-10-17(21)22)14(2)20(13)15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid?
5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 119234907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).