2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid

C22H32N2O2S — CID 20957554

IUPAC2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid
SMILESCCCSCCCNCc1c(C(=O)O)c(C)n(Cc2cccc(C)c2)c1C
InChIInChI=1S/C22H32N2O2S/c1-5-11-27-12-7-10-23-14-20-17(3)24(18(4)21(20)22(25)26)15-19-9-6-8-16(2)13-19/h6,8-9,13,23H,5,7,10-12,14-15H2,1-4H3,(H,25,26)
InChIKeyCKJJVFZORLBFNV-UHFFFAOYSA-N
MW388.58 g/mol
LogP4.78
Rot. Bonds11

About 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid

2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid (PubChem CID 20957554) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid
PubChem CID20957554
Molecular FormulaC22H32N2O2S
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC Name2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid
SMILESCCCSCCCNCc1c(C(=O)O)c(C)n(Cc2cccc(C)c2)c1C
InChIInChI=1S/C22H32N2O2S/c1-5-11-27-12-7-10-23-14-20-17(3)24(18(4)21(20)22(25)26)15-19-9-6-8-16(2)13-19/h6,8-9,13,23H,5,7,10-12,14-15H2,1-4H3,(H,25,26)
InChIKeyCKJJVFZORLBFNV-UHFFFAOYSA-N
XLogP4.78
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid (CID 20957554) is 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid is CCCSCCCNCc1c(C(=O)O)c(C)n(Cc2cccc(C)c2)c1C.
What is the InChIKey of 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid?
The InChIKey is CKJJVFZORLBFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2S/c1-5-11-27-12-7-10-23-14-20-17(3)24(18(4)21(20)22(25)26)15-19-9-6-8-16(2)13-19/h6,8-9,13,23H,5,7,10-12,14-15H2,1-4H3,(H,25,26).
What are the key properties of 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid?
2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid has a molecular weight of 388.58 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[(3-methylphenyl)methyl]-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20957554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).