tert-butyl N-[(1S)-1'-[3-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2S)-2-(methylamino)propanoic acid;(2S)-2-[methyl-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]amino]propanoic acid;sulfane

C96H133IN22O14S — CID 158293679

About tert-butyl N-[(1S)-1'-[3-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2S)-2-(methylamino)propanoic acid;(2S)-2-[methyl-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]amino]propanoic acid;sulfane

tert-butyl N-[(1S)-1'-[3-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2S)-2-(methylamino)propanoic acid;(2S)-2-[methyl-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]amino]propanoic acid;sulfane (PubChem CID 158293679) has the molecular formula C96H133IN22O14S and a molecular weight of 1978.23 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-[3-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2S)-2-(methylamino)propanoic acid;(2S)-2-[methyl-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]amino]propanoic acid;sulfane.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1'-[3-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2S)-2-(methylamino)propanoic acid;(2S)-2-[methyl-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]amino]propanoic acid;sulfane
• PubChem CID: 158293679
• Molecular Formula: C96H133IN22O14S
• Molecular Weight: 1978.23 g/mol
• Exact Mass: 1976.91
• IUPAC Name: tert-butyl N-[(1S)-1'-[3-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2S)-2-(methylamino)propanoic acid;(2S)-2-[methyl-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]amino]propanoic acid;sulfane
• SMILES: CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.CN[C@@H](C)C(=O)O.C[C@@H](C(=O)O)N(C)c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4NC(=O)OC(C)(C)C)cnc12.C[C@@H](C(N)=O)N(C)c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4NC(=O)OC(C)(C)C)cnc12.S
• InChI: InChI=1S/C32H44N8O4.C32H43N7O5.C28H35IN6O3.C4H9NO2.H2S/c1-20(27(33)41)38(5)29-25-28(40(37-29)24-12-8-9-17-43-24)35-23(19-34-25)39-15-13-32(14-16-39)18-21-10-6-7-11-22(21)26(32)36-30(42)44-31(2,3)4;1-20(29(40)41)37(5)28-25-27(39(36-28)24-12-8-9-17-43-24)34-23(19-33-25)38-15-13-32(14-16-38)18-21-10-6-7-11-22(21)26(32)35-30(42)44-31(2,3)4;1-27(2,3)38-26(36)32-23-19-9-5-4-8-18(19)16-28(23)11-13-34(14-12-28)20-17-30-22-24(29)33-35(25(22)31-20)21-10-6-7-15-37-21;1-3(5-2)4(6)7;/h6-7,10-11,19-20,24,26H,8-9,12-18H2,1-5H3,(H2,33,41)(H,36,42);6-7,10-11,19-20,24,26H,8-9,12-18H2,1-5H3,(H,35,42)(H,40,41);4-5,8-9,17,21,23H,6-7,10-16H2,1-3H3,(H,32,36);3,5H,1-2H3,(H,6,7);1H2/t2*20-,24?,26+;21?,23-;3-;/m0010./s1
• InChIKey: GLQRILVKGATNHW-YYQWBYMFSA-N
• XLogP: 14.42
• TPSA: 419.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1978.23
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1'-[3-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2S)-2-(methylamino)propanoic acid;(2S)-2-[methyl-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]amino]propanoic acid;sulfane?

The IUPAC name of tert-butyl N-[(1S)-1'-[3-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2S)-2-(methylamino)propanoic acid;(2S)-2-[methyl-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]amino]propanoic acid;sulfane (CID 158293679) is tert-butyl N-[(1S)-1'-[3-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2S)-2-(methylamino)propanoic acid;(2S)-2-[methyl-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]amino]propanoic acid;sulfane.

What is the SMILES notation for tert-butyl N-[(1S)-1'-[3-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2S)-2-(methylamino)propanoic acid;(2S)-2-[methyl-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]amino]propanoic acid;sulfane?

The canonical SMILES for tert-butyl N-[(1S)-1'-[3-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2S)-2-(methylamino)propanoic acid;(2S)-2-[methyl-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]amino]propanoic acid;sulfane is CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.CN[C@@H](C)C(=O)O.C[C@@H](C(=O)O)N(C)c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4NC(=O)OC(C)(C)C)cnc12.C[C@@H](C(N)=O)N(C)c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4NC(=O)OC(C)(C)C)cnc12.S.

What is the InChIKey of tert-butyl N-[(1S)-1'-[3-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2S)-2-(methylamino)propanoic acid;(2S)-2-[methyl-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]amino]propanoic acid;sulfane?

The InChIKey is GLQRILVKGATNHW-YYQWBYMFSA-N. The full InChI is InChI=1S/C32H44N8O4.C32H43N7O5.C28H35IN6O3.C4H9NO2.H2S/c1-20(27(33)41)38(5)29-25-28(40(37-29)24-12-8-9-17-43-24)35-23(19-34-25)39-15-13-32(14-16-39)18-21-10-6-7-11-22(21)26(32)36-30(42)44-31(2,3)4;1-20(29(40)41)37(5)28-25-27(39(36-28)24-12-8-9-17-43-24)34-23(19-33-25)38-15-13-32(14-16-38)18-21-10-6-7-11-22(21)26(32)35-30(42)44-31(2,3)4;1-27(2,3)38-26(36)32-23-19-9-5-4-8-18(19)16-28(23)11-13-34(14-12-28)20-17-30-22-24(29)33-35(25(22)31-20)21-10-6-7-15-37-21;1-3(5-2)4(6)7;/h6-7,10-11,19-20,24,26H,8-9,12-18H2,1-5H3,(H2,33,41)(H,36,42);6-7,10-11,19-20,24,26H,8-9,12-18H2,1-5H3,(H,35,42)(H,40,41);4-5,8-9,17,21,23H,6-7,10-16H2,1-3H3,(H,32,36);3,5H,1-2H3,(H,6,7);1H2/t2*20-,24?,26+;21?,23-;3-;/m0010./s1.

What are the key properties of tert-butyl N-[(1S)-1'-[3-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2S)-2-(methylamino)propanoic acid;(2S)-2-[methyl-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]amino]propanoic acid;sulfane?

tert-butyl N-[(1S)-1'-[3-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2S)-2-(methylamino)propanoic acid;(2S)-2-[methyl-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]amino]propanoic acid;sulfane has a molecular weight of 1978.23 g/mol, XLogP of 14.42, 17 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1'-[3-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;(2S)-2-(methylamino)propanoic acid;(2S)-2-[methyl-[6-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]amino]propanoic acid;sulfane is sourced from PubChem (CID 158293679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).