[(2S)-1-[[2-amino-5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-2-benzyl-3,3-dimethylbutan-2-yl]carbamic acid

C36H37N7O6S — CID 68853791

About [(2S)-1-[[2-amino-5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-2-benzyl-3,3-dimethylbutan-2-yl]carbamic acid

[(2S)-1-[[2-amino-5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-2-benzyl-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 68853791) has the molecular formula C36H37N7O6S and a molecular weight of 695.80 g/mol. Its IUPAC name is [(2S)-1-[[2-amino-5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-2-benzyl-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[2-amino-5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-2-benzyl-3,3-dimethylbutan-2-yl]carbamic acid
• PubChem CID: 68853791
• Molecular Formula: C36H37N7O6S
• Molecular Weight: 695.80 g/mol
• Exact Mass: 695.25
• IUPAC Name: [(2S)-1-[[2-amino-5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-2-benzyl-3,3-dimethylbutan-2-yl]carbamic acid
• SMILES: Cc1occc1-c1nc(N)c(OC[C@@](Cc2ccccc2)(NC(=O)O)C(C)(C)C)cc1-c1cnc2c(n1)c(C)nn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C36H37N7O6S/c1-22-30-33(43(42-22)50(46,47)25-14-10-7-11-15-25)38-20-28(39-30)27-18-29(32(37)40-31(27)26-16-17-48-23(26)2)49-21-36(35(3,4)5,41-34(44)45)19-24-12-8-6-9-13-24/h6-18,20,41H,19,21H2,1-5H3,(H2,37,40)(H,44,45)/t36-/m1/s1
• InChIKey: WXJGUJJCROAECE-PSXMRANNSA-N
• XLogP: 6.26
• TPSA: 188.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.80
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-amino-5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-2-benzyl-3,3-dimethylbutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[2-amino-5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-2-benzyl-3,3-dimethylbutan-2-yl]carbamic acid (CID 68853791) is [(2S)-1-[[2-amino-5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-2-benzyl-3,3-dimethylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[2-amino-5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-2-benzyl-3,3-dimethylbutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[2-amino-5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-2-benzyl-3,3-dimethylbutan-2-yl]carbamic acid is Cc1occc1-c1nc(N)c(OC[C@@](Cc2ccccc2)(NC(=O)O)C(C)(C)C)cc1-c1cnc2c(n1)c(C)nn2S(=O)(=O)c1ccccc1.

What is the InChIKey of [(2S)-1-[[2-amino-5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-2-benzyl-3,3-dimethylbutan-2-yl]carbamic acid?

The InChIKey is WXJGUJJCROAECE-PSXMRANNSA-N. The full InChI is InChI=1S/C36H37N7O6S/c1-22-30-33(43(42-22)50(46,47)25-14-10-7-11-15-25)38-20-28(39-30)27-18-29(32(37)40-31(27)26-16-17-48-23(26)2)49-21-36(35(3,4)5,41-34(44)45)19-24-12-8-6-9-13-24/h6-18,20,41H,19,21H2,1-5H3,(H2,37,40)(H,44,45)/t36-/m1/s1.

What are the key properties of [(2S)-1-[[2-amino-5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-2-benzyl-3,3-dimethylbutan-2-yl]carbamic acid?

[(2S)-1-[[2-amino-5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-2-benzyl-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 695.80 g/mol, XLogP of 6.26, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[2-amino-5-[1-(benzenesulfonyl)-3-methylpyrazolo[3,4-b]pyrazin-5-yl]-6-(2-methylfuran-3-yl)-3-pyridinyl]oxy]-2-benzyl-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 68853791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).