[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate

C30H27FN2O4 — CID 2111884

IUPAC[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
SMILESCc1cc(C(=O)COC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C30H27FN2O4/c1-20-17-26(21(2)33(20)25-15-13-24(31)14-16-25)28(34)19-37-29(35)18-27(22-9-5-3-6-10-22)32-30(36)23-11-7-4-8-12-23/h3-17,27H,18-19H2,1-2H3,(H,32,36)/t27-/m1/s1
InChIKeyMAOOGHQHUHHWNC-HHHXNRCGSA-N
MW498.55 g/mol
LogP5.52
Rot. Bonds9

About [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate

[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate (PubChem CID 2111884) has the molecular formula C30H27FN2O4 and a molecular weight of 498.55 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
PubChem CID2111884
Molecular FormulaC30H27FN2O4
Molecular Weight498.55 g/mol
Exact Mass498.20
IUPAC Name[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
SMILESCc1cc(C(=O)COC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C30H27FN2O4/c1-20-17-26(21(2)33(20)25-15-13-24(31)14-16-25)28(34)19-37-29(35)18-27(22-9-5-3-6-10-22)32-30(36)23-11-7-4-8-12-23/h3-17,27H,18-19H2,1-2H3,(H,32,36)/t27-/m1/s1
InChIKeyMAOOGHQHUHHWNC-HHHXNRCGSA-N
XLogP5.52
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 55379069
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
CID 4691048
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate
CID 18226931
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132631
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate
CID 55886396
[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7224041
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18204185
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 2099976
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate
CID 2454735
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214914
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate
CID 7214921
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844764

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate?
The IUPAC name of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate (CID 2111884) is [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate.
What is the SMILES notation for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate?
The canonical SMILES for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate is Cc1cc(C(=O)COC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate?
The InChIKey is MAOOGHQHUHHWNC-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H27FN2O4/c1-20-17-26(21(2)33(20)25-15-13-24(31)14-16-25)28(34)19-37-29(35)18-27(22-9-5-3-6-10-22)32-30(36)23-11-7-4-8-12-23/h3-17,27H,18-19H2,1-2H3,(H,32,36)/t27-/m1/s1.
What are the key properties of [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate?
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate has a molecular weight of 498.55 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate is sourced from PubChem (CID 2111884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).