4-[(4-carbamoyl-1-methylpyrrole-2-carbonyl)amino]butanoic acid

C11H15N3O4 — CID 119352577

IUPAC4-[(4-carbamoyl-1-methylpyrrole-2-carbonyl)amino]butanoic acid
SMILESCn1cc(C(N)=O)cc1C(=O)NCCCC(=O)O
InChIInChI=1S/C11H15N3O4/c1-14-6-7(10(12)17)5-8(14)11(18)13-4-2-3-9(15)16/h5-6H,2-4H2,1H3,(H2,12,17)(H,13,18)(H,15,16)
InChIKeyKBHIJKYFGLYELI-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.28
Rot. Bonds6

About 4-[(4-carbamoyl-1-methylpyrrole-2-carbonyl)amino]butanoic acid

4-[(4-carbamoyl-1-methylpyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 119352577) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-[(4-carbamoyl-1-methylpyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-carbamoyl-1-methylpyrrole-2-carbonyl)amino]butanoic acid
PubChem CID119352577
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name4-[(4-carbamoyl-1-methylpyrrole-2-carbonyl)amino]butanoic acid
SMILESCn1cc(C(N)=O)cc1C(=O)NCCCC(=O)O
InChIInChI=1S/C11H15N3O4/c1-14-6-7(10(12)17)5-8(14)11(18)13-4-2-3-9(15)16/h5-6H,2-4H2,1H3,(H2,12,17)(H,13,18)(H,15,16)
InChIKeyKBHIJKYFGLYELI-UHFFFAOYSA-N
XLogP-0.28
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]butanoic acid
CID 16780234
1-methyl-2-N-[2-(methylamino)propyl]pyrrole-2,4-dicarboxamide
CID 120828345
2-N-[2-(cycloheptylamino)ethyl]-1-methylpyrrole-2,4-dicarboxamide;hydrochloride
CID 119621202
4-acetyl-1-methyl-N-[3-(methylamino)propyl]pyrrole-2-carboxamide
CID 119430794
1-methyl-2-N-[2-(methylamino)propyl]pyrrole-2,4-dicarboxamide;hydrochloride
CID 120828344
ethyl 3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 47437604
7-[(4-carbamoylbenzoyl)amino]heptanoic acid
CID 43358997
4-acetyl-N-[3-(2-hydroxyethoxy)propyl]-1-methylpyrrole-2-carboxamide
CID 103993134
ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate
CID 60698954
4-[[4-(1H-indole-2-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]butanoic acid
CID 11257155
4-amino-1-methyl-N-octylpyrrole-2-carboxamide
CID 115565894
6-[(3-methylimidazole-4-carbonyl)amino]hexanoic acid
CID 103510365

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carbamoyl-1-methylpyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(4-carbamoyl-1-methylpyrrole-2-carbonyl)amino]butanoic acid (CID 119352577) is 4-[(4-carbamoyl-1-methylpyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-carbamoyl-1-methylpyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(4-carbamoyl-1-methylpyrrole-2-carbonyl)amino]butanoic acid is Cn1cc(C(N)=O)cc1C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(4-carbamoyl-1-methylpyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is KBHIJKYFGLYELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-14-6-7(10(12)17)5-8(14)11(18)13-4-2-3-9(15)16/h5-6H,2-4H2,1H3,(H2,12,17)(H,13,18)(H,15,16).
What are the key properties of 4-[(4-carbamoyl-1-methylpyrrole-2-carbonyl)amino]butanoic acid?
4-[(4-carbamoyl-1-methylpyrrole-2-carbonyl)amino]butanoic acid has a molecular weight of 253.26 g/mol, XLogP of -0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carbamoyl-1-methylpyrrole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119352577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).