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

C28H35N5O5S — CID 69012471

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

tert-butyl-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid (PubChem CID 69012471) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is tert-butyl-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
• PubChem CID: 69012471
• Molecular Formula: C28H35N5O5S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.24
• IUPAC Name: tert-butyl-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3nc(CNC(=O)C45CCC(N(C(=O)O)C(C)(C)C)(CC4)CC5)cnc32)cc1
• InChI: InChI=1S/C28H35N5O5S/c1-19-5-7-21(8-6-19)39(37,38)32-16-9-22-23(32)29-17-20(31-22)18-30-24(34)27-10-13-28(14-11-27,15-12-27)33(25(35)36)26(2,3)4/h5-9,16-17H,10-15,18H2,1-4H3,(H,30,34)(H,35,36)
• InChIKey: GFFHSOSQZMSTQS-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 134.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid (CID 69012471) is tert-butyl-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid.

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

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

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

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

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

tert-butyl-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid has a molecular weight of 553.69 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[4-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]carbamic acid is sourced from PubChem (CID 69012471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).