tert-butyl N-[[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]methyl]carbamate

C27H36N6O5S — CID 58557254

About tert-butyl N-[[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]methyl]carbamate (PubChem CID 58557254) has the molecular formula C27H36N6O5S and a molecular weight of 556.69 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]methyl]carbamate
• PubChem CID: 58557254
• Molecular Formula: C27H36N6O5S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.25
• IUPAC Name: tert-butyl N-[[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]methyl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)CC4CCC(CNC(=O)OC(C)(C)C)CC4)cnc32)cc1
• InChI: InChI=1S/C27H36N6O5S/c1-18-5-11-21(12-6-18)39(36,37)33-14-13-22-25(33)28-17-23(30-22)31-32-24(34)15-19-7-9-20(10-8-19)16-29-26(35)38-27(2,3)4/h5-6,11-14,17,19-20H,7-10,15-16H2,1-4H3,(H,29,35)(H,30,31)(H,32,34)
• InChIKey: HRRTUPPWLORCEK-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 144.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]methyl]carbamate (CID 58557254) is tert-butyl N-[[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]methyl]carbamate is Cc1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)CC4CCC(CNC(=O)OC(C)(C)C)CC4)cnc32)cc1.

What is the InChIKey of tert-butyl N-[[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]methyl]carbamate?

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

What are the key properties of tert-butyl N-[[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]methyl]carbamate?

tert-butyl N-[[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]methyl]carbamate has a molecular weight of 556.69 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[2-[2-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazinyl]-2-oxoethyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 58557254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).