[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid

C28H33N3O5S — CID 68916260

IUPAC[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid
SMILESCc1ccc(-c2c(CC(=O)Nc3cccc(S(C)(=O)=O)c3)c(C)nc(CC(C)C)c2CNC(=O)O)cc1
InChIInChI=1S/C28H33N3O5S/c1-17(2)13-25-24(16-29-28(33)34)27(20-11-9-18(3)10-12-20)23(19(4)30-25)15-26(32)31-21-7-6-8-22(14-21)37(5,35)36/h6-12,14,17,29H,13,15-16H2,1-5H3,(H,31,32)(H,33,34)
InChIKeySLFZLFMAYBZPIR-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.92
Rot. Bonds9

About [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid

[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid (PubChem CID 68916260) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid
PubChem CID68916260
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid
SMILESCc1ccc(-c2c(CC(=O)Nc3cccc(S(C)(=O)=O)c3)c(C)nc(CC(C)C)c2CNC(=O)O)cc1
InChIInChI=1S/C28H33N3O5S/c1-17(2)13-25-24(16-29-28(33)34)27(20-11-9-18(3)10-12-20)23(19(4)30-25)15-26(32)31-21-7-6-8-22(14-21)37(5,35)36/h6-12,14,17,29H,13,15-16H2,1-5H3,(H,31,32)(H,33,34)
InChIKeySLFZLFMAYBZPIR-UHFFFAOYSA-N
XLogP4.92
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid with MolForge

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Related Compounds

[5-(carbamoylamino)-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
CID 69446209
4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride
CID 69446088
methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate
CID 174512494
2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-N-(thiophen-2-ylmethyl)acetamide
CID 69445898
4-[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid
CID 174497425
[5-[2-(2-bromophenyl)ethenyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
CID 69448785
[5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
CID 69448861
[5-[2-(3-acetylanilino)-2-oxoethyl]-2-(2,2-dimethylpropyl)-6-ethyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
CID 68923698
N-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methyl]methanesulfonamide
CID 69444901
2-[[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]-1,1-diethyl-1,3-thiazole-4-carboxylic acid
CID 142755913
methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride
CID 174497480
[5-(2-amino-2-oxoethyl)-2-(2,2-dimethylpropyl)-6-methyl-4-(4-methylphenyl)-3-pyridinyl]methylcarbamic acid
CID 69443424

Frequently Asked Questions

What is the IUPAC name of [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid?
The IUPAC name of [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid (CID 68916260) is [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid?
The canonical SMILES for [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid is Cc1ccc(-c2c(CC(=O)Nc3cccc(S(C)(=O)=O)c3)c(C)nc(CC(C)C)c2CNC(=O)O)cc1.
What is the InChIKey of [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid?
The InChIKey is SLFZLFMAYBZPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-17(2)13-25-24(16-29-28(33)34)27(20-11-9-18(3)10-12-20)23(19(4)30-25)15-26(32)31-21-7-6-8-22(14-21)37(5,35)36/h6-12,14,17,29H,13,15-16H2,1-5H3,(H,31,32)(H,33,34).
What are the key properties of [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid?
[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid has a molecular weight of 523.66 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 68916260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).