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

C24H28N2O2S — CID 20957562

IUPAC2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCSc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C24H28N2O2S/c1-16-5-7-20(8-6-16)15-26-17(2)22(23(18(26)3)24(27)28)14-25-13-19-9-11-21(29-4)12-10-19/h5-12,25H,13-15H2,1-4H3,(H,27,28)
InChIKeyANFCYJGMBRTNBJ-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.17
Rot. Bonds8

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

2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid (PubChem CID 20957562) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
PubChem CID20957562
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCSc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C24H28N2O2S/c1-16-5-7-20(8-6-16)15-26-17(2)22(23(18(26)3)24(27)28)14-25-13-19-9-11-21(29-4)12-10-19/h5-12,25H,13-15H2,1-4H3,(H,27,28)
InChIKeyANFCYJGMBRTNBJ-UHFFFAOYSA-N
XLogP5.17
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid (CID 20957562) is 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid is CSc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3ccc(C)cc3)c2C)cc1.
What is the InChIKey of 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The InChIKey is ANFCYJGMBRTNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-16-5-7-20(8-6-16)15-26-17(2)22(23(18(26)3)24(27)28)14-25-13-19-9-11-21(29-4)12-10-19/h5-12,25H,13-15H2,1-4H3,(H,27,28).
What are the key properties of 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid has a molecular weight of 408.57 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[(4-methylphenyl)methyl]-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20957562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).