tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate

C28H35N5O5S — CID 58010034

About tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate

tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 58010034) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate
• PubChem CID: 58010034
• Molecular Formula: C28H35N5O5S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.24
• IUPAC Name: tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3nc(CNC(=O)C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)cnc32)cc1
• InChI: InChI=1S/C28H35N5O5S/c1-19-5-7-21(8-6-19)39(36,37)33-16-9-22-23(33)29-17-20(31-22)18-30-24(34)27-10-13-28(14-11-27,15-12-27)32-25(35)38-26(2,3)4/h5-9,16-17H,10-15,18H2,1-4H3,(H,30,34)(H,32,35)
• InChIKey: QWLKPCDIAKEOMW-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 132.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate (CID 58010034) is tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate is Cc1ccc(S(=O)(=O)n2ccc3nc(CNC(=O)C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)cnc32)cc1.

What is the InChIKey of tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?

The InChIKey is QWLKPCDIAKEOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-19-5-7-21(8-6-19)39(36,37)33-16-9-22-23(33)29-17-20(31-22)18-30-24(34)27-10-13-28(14-11-27,15-12-27)32-25(35)38-26(2,3)4/h5-9,16-17H,10-15,18H2,1-4H3,(H,30,34)(H,32,35).

What are the key properties of tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate?

tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 553.69 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 58010034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).