2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid

C12H15BrN2O5 — CID 60832158

IUPAC2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid
SMILESCCn1cc(Br)cc1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H15BrN2O5/c1-2-15-6-7(13)5-9(15)11(18)14-8(12(19)20)3-4-10(16)17/h5-6,8H,2-4H2,1H3,(H,14,18)(H,16,17)(H,19,20)
InChIKeyNEIFFVHIKYQCQC-UHFFFAOYSA-N
MW347.17 g/mol
LogP1.32
Rot. Bonds7

About 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid

2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid (PubChem CID 60832158) has the molecular formula C12H15BrN2O5 and a molecular weight of 347.17 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid
PubChem CID60832158
Molecular FormulaC12H15BrN2O5
Molecular Weight347.17 g/mol
Exact Mass346.02
IUPAC Name2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid
SMILESCCn1cc(Br)cc1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H15BrN2O5/c1-2-15-6-7(13)5-9(15)11(18)14-8(12(19)20)3-4-10(16)17/h5-6,8H,2-4H2,1H3,(H,14,18)(H,16,17)(H,19,20)
InChIKeyNEIFFVHIKYQCQC-UHFFFAOYSA-N
XLogP1.32
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43639540
4-bromo-1-ethyl-N-(3-methylbutan-2-yl)pyrrole-2-carboxamide
CID 43641426
3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 55105211
4-bromo-1-ethyl-N-hexan-2-ylpyrrole-2-carboxamide
CID 62199870
2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60832159
(2S)-2-[[2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694679
(2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821533
N-[(2S)-1-aminopropan-2-yl]-4-bromo-1-ethylpyrrole-2-carboxamide
CID 120508288
N-(1-aminopentan-2-yl)-4-bromo-1-ethylpyrrole-2-carboxamide
CID 65191144
4-bromo-1-ethyl-N-octan-4-ylpyrrole-2-carboxamide
CID 106025484
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide
CID 104854910

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid?
The IUPAC name of 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid (CID 60832158) is 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid is CCn1cc(Br)cc1C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid?
The InChIKey is NEIFFVHIKYQCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5/c1-2-15-6-7(13)5-9(15)11(18)14-8(12(19)20)3-4-10(16)17/h5-6,8H,2-4H2,1H3,(H,14,18)(H,16,17)(H,19,20).
What are the key properties of 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid?
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid has a molecular weight of 347.17 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 60832158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).