[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate

C22H27ClN2O4 — CID 42973095

IUPAC[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H27ClN2O4/c1-4-12-25-15(2)13-19(16(25)3)20(26)14-29-21(27)6-5-11-24-22(28)17-7-9-18(23)10-8-17/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,24,28)
InChIKeyWARHGUZCIDIONF-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.10
Rot. Bonds10

About [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 42973095) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID42973095
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESCCCn1c(C)cc(C(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H27ClN2O4/c1-4-12-25-15(2)13-19(16(25)3)20(26)14-29-21(27)6-5-11-24-22(28)17-7-9-18(23)10-8-17/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,24,28)
InChIKeyWARHGUZCIDIONF-UHFFFAOYSA-N
XLogP4.10
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827031
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 32698206
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
CID 30406194
[2-(methylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 4795054
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854430
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703337
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4858518
[2-(3-methylanilino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 78762583
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827110
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670567
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 55306547

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate (CID 42973095) is [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate is CCCn1c(C)cc(C(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is WARHGUZCIDIONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-4-12-25-15(2)13-19(16(25)3)20(26)14-29-21(27)6-5-11-24-22(28)17-7-9-18(23)10-8-17/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,24,28).
What are the key properties of [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 418.92 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 42973095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).