[2,2-dimethyl-1-[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]propyl]carbamic acid

C27H36N6O5S — CID 67999519

About [2,2-dimethyl-1-[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]propyl]carbamic acid

[2,2-dimethyl-1-[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]propyl]carbamic acid (PubChem CID 67999519) has the molecular formula C27H36N6O5S and a molecular weight of 556.69 g/mol. Its IUPAC name is [2,2-dimethyl-1-[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]propyl]carbamic acid.

Molecular Properties

• Compound Name: [2,2-dimethyl-1-[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]propyl]carbamic acid
• PubChem CID: 67999519
• Molecular Formula: C27H36N6O5S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.25
• IUPAC Name: [2,2-dimethyl-1-[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]propyl]carbamic acid
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)CC4CCC(C(NC(=O)O)C(C)(C)C)CC4)cnc32)cc1
• InChI: InChI=1S/C27H36N6O5S/c1-17-5-11-20(12-6-17)39(37,38)33-14-13-21-25(33)28-16-22(29-21)31-32-23(34)15-18-7-9-19(10-8-18)24(27(2,3)4)30-26(35)36/h5-6,11-14,16,18-19,24,30H,7-10,15H2,1-4H3,(H,29,31)(H,32,34)(H,35,36)
• InChIKey: QTHWRJQHBYGKOO-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 155.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-1-[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]propyl]carbamic acid?

The IUPAC name of [2,2-dimethyl-1-[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]propyl]carbamic acid (CID 67999519) is [2,2-dimethyl-1-[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]propyl]carbamic acid.

What is the SMILES notation for [2,2-dimethyl-1-[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]propyl]carbamic acid?

The canonical SMILES for [2,2-dimethyl-1-[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]propyl]carbamic acid is Cc1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)CC4CCC(C(NC(=O)O)C(C)(C)C)CC4)cnc32)cc1.

What is the InChIKey of [2,2-dimethyl-1-[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]propyl]carbamic acid?

The InChIKey is QTHWRJQHBYGKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O5S/c1-17-5-11-20(12-6-17)39(37,38)33-14-13-21-25(33)28-16-22(29-21)31-32-23(34)15-18-7-9-19(10-8-18)24(27(2,3)4)30-26(35)36/h5-6,11-14,16,18-19,24,30H,7-10,15H2,1-4H3,(H,29,31)(H,32,34)(H,35,36).

What are the key properties of [2,2-dimethyl-1-[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]propyl]carbamic acid?

[2,2-dimethyl-1-[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]propyl]carbamic acid has a molecular weight of 556.69 g/mol, XLogP of 4.30, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethyl-1-[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]propyl]carbamic acid is sourced from PubChem (CID 67999519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).