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

C21H28N3O3S+ — CID 8815244

IUPAC[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)[C@@H](C)C(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C21H27N3O3S/c1-12-19(15(4)25)13(2)22-20(12)21(27)14(3)24(5)11-18(26)23-16-9-7-8-10-17(16)28-6/h7-10,14,22H,11H2,1-6H3,(H,23,26)/p+1/t14-/m0/s1
InChIKeyMZYDGTHZDTUUOC-AWEZNQCLSA-O
MW402.54 g/mol
LogP2.28
Rot. Bonds8

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

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (PubChem CID 8815244) has the molecular formula C21H28N3O3S+ and a molecular weight of 402.54 g/mol. Its IUPAC name is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
PubChem CID8815244
Molecular FormulaC21H28N3O3S+
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)[C@@H](C)C(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C21H27N3O3S/c1-12-19(15(4)25)13(2)22-20(12)21(27)14(3)24(5)11-18(26)23-16-9-7-8-10-17(16)28-6/h7-10,14,22H,11H2,1-6H3,(H,23,26)/p+1/t14-/m0/s1
InChIKeyMZYDGTHZDTUUOC-AWEZNQCLSA-O
XLogP2.28
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8786306
[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105216
[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8814361
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8849897
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
CID 9287578
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-(furan-2-ylmethyl)-methylazanium
CID 8621204
4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 78810128
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
CID 8814701
[2-(tert-butylamino)-2-oxoethyl]-[(2R)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methylazanium
CID 8767745
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]azanium
CID 9252974
4-acetyl-N-(2-butan-2-ylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 3893768
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2128190

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (CID 8815244) is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is CSc1ccccc1NC(=O)C[NH+](C)[C@@H](C)C(=O)c1[nH]c(C)c(C(C)=O)c1C.
What is the InChIKey of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The InChIKey is MZYDGTHZDTUUOC-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H27N3O3S/c1-12-19(15(4)25)13(2)22-20(12)21(27)14(3)24(5)11-18(26)23-16-9-7-8-10-17(16)28-6/h7-10,14,22H,11H2,1-6H3,(H,23,26)/p+1/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium has a molecular weight of 402.54 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8815244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).