2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(3,4-dimethylimidazolidin-4-yl)propanoic acid

C13H19BrN4O3 — CID 163153170

IUPAC2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(3,4-dimethylimidazolidin-4-yl)propanoic acid
SMILESCN1CNCC1(C)CC(NC(=O)c1cc(Br)c[nH]1)C(=O)O
InChIInChI=1S/C13H19BrN4O3/c1-13(6-15-7-18(13)2)4-10(12(20)21)17-11(19)9-3-8(14)5-16-9/h3,5,10,15-16H,4,6-7H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyOCSUXHGXEZZRBA-UHFFFAOYSA-N
MW359.22 g/mol
LogP0.60
Rot. Bonds5

About 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(3,4-dimethylimidazolidin-4-yl)propanoic acid

2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(3,4-dimethylimidazolidin-4-yl)propanoic acid (PubChem CID 163153170) has the molecular formula C13H19BrN4O3 and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(3,4-dimethylimidazolidin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(3,4-dimethylimidazolidin-4-yl)propanoic acid
PubChem CID163153170
Molecular FormulaC13H19BrN4O3
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC Name2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(3,4-dimethylimidazolidin-4-yl)propanoic acid
SMILESCN1CNCC1(C)CC(NC(=O)c1cc(Br)c[nH]1)C(=O)O
InChIInChI=1S/C13H19BrN4O3/c1-13(6-15-7-18(13)2)4-10(12(20)21)17-11(19)9-3-8(14)5-16-9/h3,5,10,15-16H,4,6-7H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyOCSUXHGXEZZRBA-UHFFFAOYSA-N
XLogP0.60
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 43630226
2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62480168
(2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 28741633
(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 29299826
4-bromo-N-[2-(dimethylamino)-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 60693531
4-bromo-N-[(1-methylcyclobutyl)methyl]-1H-pyrrole-2-carboxamide
CID 103737365
4-bromo-N-hexan-3-yl-1H-pyrrole-2-carboxamide
CID 62047480
4-bromo-N-methoxy-1H-pyrrole-2-carboxamide
CID 103608505
4-bromo-N-[(1R)-1-(4-bromophenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 93317785
4-bromo-N-(2-ethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide
CID 63524588
4-bromo-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1H-pyrrole-2-carboxamide
CID 114751196
4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 103722970

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(3,4-dimethylimidazolidin-4-yl)propanoic acid?
The IUPAC name of 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(3,4-dimethylimidazolidin-4-yl)propanoic acid (CID 163153170) is 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(3,4-dimethylimidazolidin-4-yl)propanoic acid.
What is the SMILES notation for 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(3,4-dimethylimidazolidin-4-yl)propanoic acid?
The canonical SMILES for 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(3,4-dimethylimidazolidin-4-yl)propanoic acid is CN1CNCC1(C)CC(NC(=O)c1cc(Br)c[nH]1)C(=O)O.
What is the InChIKey of 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(3,4-dimethylimidazolidin-4-yl)propanoic acid?
The InChIKey is OCSUXHGXEZZRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O3/c1-13(6-15-7-18(13)2)4-10(12(20)21)17-11(19)9-3-8(14)5-16-9/h3,5,10,15-16H,4,6-7H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(3,4-dimethylimidazolidin-4-yl)propanoic acid?
2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(3,4-dimethylimidazolidin-4-yl)propanoic acid has a molecular weight of 359.22 g/mol, XLogP of 0.60, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(3,4-dimethylimidazolidin-4-yl)propanoic acid is sourced from PubChem (CID 163153170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).