tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazine;4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]octane-1-carboxylic acid

C54H70N12O11S2 — CID 157060192

About tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazine;4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]octane-1-carboxylic acid

tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazine;4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 157060192) has the molecular formula C54H70N12O11S2 and a molecular weight of 1127.36 g/mol. Its IUPAC name is tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazine;4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazine;4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 157060192
• Molecular Formula: C54H70N12O11S2
• Molecular Weight: 1127.36 g/mol
• Exact Mass: 1126.47
• IUPAC Name: tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazine;4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC12CCC(C(=O)O)(CC1)CC2.Cc1ccc(S(=O)(=O)n2ccc3nc(NN)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(NNC(=O)C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)cnc32)cc1
• InChI: InChI=1S/C27H34N6O5S.C14H23NO4.C13H13N5O2S/c1-18-5-7-19(8-6-18)39(36,37)33-16-9-20-22(33)28-17-21(29-20)31-32-23(34)26-10-13-27(14-11-26,15-12-26)30-24(35)38-25(2,3)4;1-12(2,3)19-11(18)15-14-7-4-13(5-8-14,6-9-14)10(16)17;1-9-2-4-10(5-3-9)21(19,20)18-7-6-11-13(18)15-8-12(16-11)17-14/h5-9,16-17H,10-15H2,1-4H3,(H,29,31)(H,30,35)(H,32,34);4-9H2,1-3H3,(H,15,18)(H,16,17);2-8H,14H2,1H3,(H,16,17)
• InChIKey: ABFYLBAGMDVCMJ-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 322.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1127.36
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazine;4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazine;4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 157060192) is tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazine;4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazine;4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazine;4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]octane-1-carboxylic acid is CC(C)(C)OC(=O)NC12CCC(C(=O)O)(CC1)CC2.Cc1ccc(S(=O)(=O)n2ccc3nc(NN)cnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3nc(NNC(=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]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazine;4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is ABFYLBAGMDVCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5S.C14H23NO4.C13H13N5O2S/c1-18-5-7-19(8-6-18)39(36,37)33-16-9-20-22(33)28-17-21(29-20)31-32-23(34)26-10-13-27(14-11-26,15-12-26)30-24(35)38-25(2,3)4;1-12(2,3)19-11(18)15-14-7-4-13(5-8-14,6-9-14)10(16)17;1-9-2-4-10(5-3-9)21(19,20)18-7-6-11-13(18)15-8-12(16-11)17-14/h5-9,16-17H,10-15H2,1-4H3,(H,29,31)(H,30,35)(H,32,34);4-9H2,1-3H3,(H,15,18)(H,16,17);2-8H,14H2,1H3,(H,16,17).

What are the key properties of tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazine;4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]octane-1-carboxylic acid?

tert-butyl N-[4-[[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazine;4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 1127.36 g/mol, XLogP of 7.99, 11 rotatable bonds, 7 hydrogen bond donors, and 19 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]amino]carbamoyl]-1-bicyclo[2.2.2]octanyl]carbamate;[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]hydrazine;4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 157060192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).