[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium

C22H25N2O2S+ — CID 8866810

IUPAC[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH2+][C@H](c2ccccc2)c2cccs2)c1C
InChIInChI=1S/C22H24N2O2S/c1-13-19(16(4)25)14(2)23-20(13)22(26)15(3)24-21(18-11-8-12-27-18)17-9-6-5-7-10-17/h5-12,15,21,23-24H,1-4H3/p+1/t15-,21+/m0/s1
InChIKeyXZQPQXKQYRRMOR-YCRPNKLZSA-O
MW381.52 g/mol
LogP3.82
Rot. Bonds7

About [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 8866810) has the molecular formula C22H25N2O2S+ and a molecular weight of 381.52 g/mol. Its IUPAC name is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID8866810
Molecular FormulaC22H25N2O2S+
Molecular Weight381.52 g/mol
Exact Mass381.16
IUPAC Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH2+][C@H](c2ccccc2)c2cccs2)c1C
InChIInChI=1S/C22H24N2O2S/c1-13-19(16(4)25)14(2)23-20(13)22(26)15(3)24-21(18-11-8-12-27-18)17-9-6-5-7-10-17/h5-12,15,21,23-24H,1-4H3/p+1/t15-,21+/m0/s1
InChIKeyXZQPQXKQYRRMOR-YCRPNKLZSA-O
XLogP3.82
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866803
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8869777
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9133171
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9133173
benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium
CID 7971126
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-furan-2-yl(phenyl)methyl]azanium
CID 8755533
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one
CID 8769689
1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500468
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 8647709
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051374
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866682
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium
CID 8645844

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium (CID 8866810) is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH2+][C@H](c2ccccc2)c2cccs2)c1C.
What is the InChIKey of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is XZQPQXKQYRRMOR-YCRPNKLZSA-O. The full InChI is InChI=1S/C22H24N2O2S/c1-13-19(16(4)25)14(2)23-20(13)22(26)15(3)24-21(18-11-8-12-27-18)17-9-6-5-7-10-17/h5-12,15,21,23-24H,1-4H3/p+1/t15-,21+/m0/s1.
What are the key properties of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 381.52 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 8866810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).