3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid

C19H24N2O3S2 — CID 155969519

IUPAC3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESCc1ccccc1-n1c(C)cc(C(=O)NCCSSCCC(=O)O)c1C
InChIInChI=1S/C19H24N2O3S2/c1-13-6-4-5-7-17(13)21-14(2)12-16(15(21)3)19(24)20-9-11-26-25-10-8-18(22)23/h4-7,12H,8-11H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyLSVUBHGBUQFXHQ-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.99
Rot. Bonds9

About 3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 155969519) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID155969519
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC Name3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESCc1ccccc1-n1c(C)cc(C(=O)NCCSSCCC(=O)O)c1C
InChIInChI=1S/C19H24N2O3S2/c1-13-6-4-5-7-17(13)21-14(2)12-16(15(21)3)19(24)20-9-11-26-25-10-8-18(22)23/h4-7,12H,8-11H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyLSVUBHGBUQFXHQ-UHFFFAOYSA-N
XLogP3.99
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
CID 167775581
N-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 11561076
3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid
CID 119347913
5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid
CID 119234907
2,5-dimethyl-1-(2-methylphenyl)-N-[2-(pyrazin-2-ylamino)ethyl]pyrrole-3-carboxamide
CID 51125389
methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate
CID 94788727
N-(2-aminoethyl)-1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119384070
cis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678201
3-[2-[(2-methyl-3-phenylimidazole-4-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166422358
2,5-dimethyl-1-(2-methylphenyl)-N-piperidin-4-ylpyrrole-3-carboxamide;hydrochloride
CID 119390059
5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
CID 119235006
2,5-dimethyl-1-(2-methylphenyl)-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride
CID 119453913

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid (CID 155969519) is 3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid is Cc1ccccc1-n1c(C)cc(C(=O)NCCSSCCC(=O)O)c1C.
What is the InChIKey of 3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is LSVUBHGBUQFXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S2/c1-13-6-4-5-7-17(13)21-14(2)12-16(15(21)3)19(24)20-9-11-26-25-10-8-18(22)23/h4-7,12H,8-11H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of 3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 392.55 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 155969519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).