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

C23H27N2O2S+ — CID 8869777

IUPAC[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH2+][C@@H](c2ccc(C)cc2)c2cccs2)c1C
InChIInChI=1S/C23H26N2O2S/c1-13-8-10-18(11-9-13)22(19-7-6-12-28-19)25-16(4)23(27)21-14(2)20(17(5)26)15(3)24-21/h6-12,16,22,24-25H,1-5H3/p+1/t16-,22-/m0/s1
InChIKeyUQBBHTHNLYWSIV-AOMKIAJQSA-O
MW395.55 g/mol
LogP4.13
Rot. Bonds7

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

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 8869777) has the molecular formula C23H27N2O2S+ and a molecular weight of 395.55 g/mol. Its IUPAC name is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID8869777
Molecular FormulaC23H27N2O2S+
Molecular Weight395.55 g/mol
Exact Mass395.18
IUPAC Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH2+][C@@H](c2ccc(C)cc2)c2cccs2)c1C
InChIInChI=1S/C23H26N2O2S/c1-13-8-10-18(11-9-13)22(19-7-6-12-28-19)25-16(4)23(27)21-14(2)20(17(5)26)15(3)24-21/h6-12,16,22,24-25H,1-5H3/p+1/t16-,22-/m0/s1
InChIKeyUQBBHTHNLYWSIV-AOMKIAJQSA-O
XLogP4.13
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.13
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]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866810
[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868453
[(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
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propan-1-one
CID 8769689
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867607
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051967
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9052432
benzhydryl-[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]azanium
CID 7971126
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium
CID 8645844
[(2R)-1-amino-1-oxopropan-2-yl]-[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998181

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (CID 8869777) is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH2+][C@@H](c2ccc(C)cc2)c2cccs2)c1C.
What is the InChIKey of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is UQBBHTHNLYWSIV-AOMKIAJQSA-O. The full InChI is InChI=1S/C23H26N2O2S/c1-13-8-10-18(11-9-13)22(19-7-6-12-28-19)25-16(4)23(27)21-14(2)20(17(5)26)15(3)24-21/h6-12,16,22,24-25H,1-5H3/p+1/t16-,22-/m0/s1.
What are the key properties of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 395.55 g/mol, XLogP of 4.13, 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]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 8869777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).