5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid

C14H21BrN2O3 — CID 82855293

IUPAC5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C14H21BrN2O3/c1-9(2)17-8-11(15)7-12(17)14(20)16-10(3)5-4-6-13(18)19/h7-10H,4-6H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyVPDQSQCCOVIMEK-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.20
Rot. Bonds7

About 5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid

5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid (PubChem CID 82855293) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid
PubChem CID82855293
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C14H21BrN2O3/c1-9(2)17-8-11(15)7-12(17)14(20)16-10(3)5-4-6-13(18)19/h7-10H,4-6H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyVPDQSQCCOVIMEK-UHFFFAOYSA-N
XLogP3.20
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide
CID 55222608
4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 115674273
N-[(2S)-1-aminopropan-2-yl]-4-bromo-1-propan-2-ylpyrrole-2-carboxamide;hydrochloride
CID 120508068
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43640119
4-bromo-N-(1-piperidin-1-ylpropan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 60954918
4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid
CID 43640140
N-(1-amino-3-methylbutan-2-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 65191182
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid
CID 63929907
4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 54913924
3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 64670742
5-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hexanoic acid
CID 82845310
4-bromo-N-[1-(4-bromophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 63529150

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid?
The IUPAC name of 5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid (CID 82855293) is 5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid?
The canonical SMILES for 5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid is CC(CCCC(=O)O)NC(=O)c1cc(Br)cn1C(C)C.
What is the InChIKey of 5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid?
The InChIKey is VPDQSQCCOVIMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-9(2)17-8-11(15)7-12(17)14(20)16-10(3)5-4-6-13(18)19/h7-10H,4-6H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid?
5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid has a molecular weight of 345.24 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 82855293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).