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

C20H26N3O4S+ — CID 9105216

IUPAC[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C[NH+](C)CC(=O)Nc2ccccc2SC)c1C
InChIInChI=1S/C20H25N3O4S/c1-12-18(20(26)27-4)13(2)21-19(12)15(24)10-23(3)11-17(25)22-14-8-6-7-9-16(14)28-5/h6-9,21H,10-11H2,1-5H3,(H,22,25)/p+1
InChIKeyIPTLLHPSGRWPMA-UHFFFAOYSA-O
MW404.51 g/mol
LogP1.48
Rot. Bonds8

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

[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (PubChem CID 9105216) has the molecular formula C20H26N3O4S+ and a molecular weight of 404.51 g/mol. Its IUPAC name is [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
PubChem CID9105216
Molecular FormulaC20H26N3O4S+
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C[NH+](C)CC(=O)Nc2ccccc2SC)c1C
InChIInChI=1S/C20H25N3O4S/c1-12-18(20(26)27-4)13(2)21-19(12)15(24)10-23(3)11-17(25)22-14-8-6-7-9-16(14)28-5/h6-9,21H,10-11H2,1-5H3,(H,22,25)/p+1
InChIKeyIPTLLHPSGRWPMA-UHFFFAOYSA-O
XLogP1.48
TPSA92.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium with MolForge

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
CID 9252971
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8815244
(4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
CID 8907689
(2,3-dichlorophenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
CID 9039401
methyl 5-[2-[[2-(2-methoxyanilino)-2-oxoethyl]-propylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9168578
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9166307
benzyl-ethyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]azanium
CID 8533516
methyl-[2-(4-methylphenoxy)ethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9104878
[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054242
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558894
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2128190
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9105564

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The IUPAC name of [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (CID 9105216) is [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is COC(=O)c1c(C)[nH]c(C(=O)C[NH+](C)CC(=O)Nc2ccccc2SC)c1C.
What is the InChIKey of [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The InChIKey is IPTLLHPSGRWPMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O4S/c1-12-18(20(26)27-4)13(2)21-19(12)15(24)10-23(3)11-17(25)22-14-8-6-7-9-16(14)28-5/h6-9,21H,10-11H2,1-5H3,(H,22,25)/p+1.
What are the key properties of [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium has a molecular weight of 404.51 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9105216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).