3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid

C22H22BrN3O4 — CID 174650608

IUPAC3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(Br)cc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1CN
InChIInChI=1S/C22H22BrN3O4/c1-30-20-8-3-15(23)11-17(20)19-7-4-16(5-9-21(27)28)26(19)18-6-2-13(22(25)29)10-14(18)12-24/h2-4,6-8,10-11H,5,9,12,24H2,1H3,(H2,25,29)(H,27,28)
InChIKeyQIDBOSKDALHTPI-UHFFFAOYSA-N
MW472.34 g/mol
LogP3.49
Rot. Bonds8

About 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid

3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 174650608) has the molecular formula C22H22BrN3O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID174650608
Molecular FormulaC22H22BrN3O4
Molecular Weight472.34 g/mol
Exact Mass471.08
IUPAC Name3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(Br)cc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1CN
InChIInChI=1S/C22H22BrN3O4/c1-30-20-8-3-15(23)11-17(20)19-7-4-16(5-9-21(27)28)26(19)18-6-2-13(22(25)29)10-14(18)12-24/h2-4,6-8,10-11H,5,9,12,24H2,1H3,(H2,25,29)(H,27,28)
InChIKeyQIDBOSKDALHTPI-UHFFFAOYSA-N
XLogP3.49
TPSA120.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 174650629
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46174362
3-[5-(4-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 46174244
3-[1-(4-carbamoylphenyl)-5-(4-chloro-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 58305764
3-[5-(5-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 46174363
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(hydroxycarbamoyl)phenyl]pyrrol-2-yl]propanoic acid
CID 58305699
3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166310
3-[1-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166311
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-ethylphenyl)pyrrol-2-yl]propanoic acid
CID 58305752
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid
CID 143942745
3-[1-(4-carbamoylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 2235471
5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82095064

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 174650608) is 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(Br)cc1-c1ccc(CCC(=O)O)n1-c1ccc(C(N)=O)cc1CN.
What is the InChIKey of 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is QIDBOSKDALHTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4/c1-30-20-8-3-15(23)11-17(20)19-7-4-16(5-9-21(27)28)26(19)18-6-2-13(22(25)29)10-14(18)12-24/h2-4,6-8,10-11H,5,9,12,24H2,1H3,(H2,25,29)(H,27,28).
What are the key properties of 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 472.34 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 174650608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).