[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate

C20H21BrN2O5 — CID 46610548

IUPAC[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)CNC(=O)c2cccc(Br)c2)c1C
InChIInChI=1S/C20H21BrN2O5/c1-10-17(12(3)24)11(2)23-18(10)19(26)13(4)28-16(25)9-22-20(27)14-6-5-7-15(21)8-14/h5-8,13,23H,9H2,1-4H3,(H,22,27)
InChIKeyQRBRMYLHJCKNBO-UHFFFAOYSA-N
MW449.30 g/mol
LogP3.14
Rot. Bonds7

About [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate

[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate (PubChem CID 46610548) has the molecular formula C20H21BrN2O5 and a molecular weight of 449.30 g/mol. Its IUPAC name is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
PubChem CID46610548
Molecular FormulaC20H21BrN2O5
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)CNC(=O)c2cccc(Br)c2)c1C
InChIInChI=1S/C20H21BrN2O5/c1-10-17(12(3)24)11(2)23-18(10)19(26)13(4)28-16(25)9-22-20(27)14-6-5-7-15(21)8-14/h5-8,13,23H,9H2,1-4H3,(H,22,27)
InChIKeyQRBRMYLHJCKNBO-UHFFFAOYSA-N
XLogP3.14
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-bromobenzoate
CID 8648119
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 46610302
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 8749569
methyl 2,4-dimethyl-5-[(2S)-2-[2-[(3-methylbenzoyl)amino]acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 9363970
methyl 5-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55320651
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 55419450
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 8840715
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 8744372
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 8648383
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 8649425
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7881895

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate?
The IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate (CID 46610548) is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate.
What is the SMILES notation for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate?
The canonical SMILES for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate is CC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)CNC(=O)c2cccc(Br)c2)c1C.
What is the InChIKey of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate?
The InChIKey is QRBRMYLHJCKNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5/c1-10-17(12(3)24)11(2)23-18(10)19(26)13(4)28-16(25)9-22-20(27)14-6-5-7-15(21)8-14/h5-8,13,23H,9H2,1-4H3,(H,22,27).
What are the key properties of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate?
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate has a molecular weight of 449.30 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate is sourced from PubChem (CID 46610548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).