2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate

C34H50N6O5S — CID 153497665

About 2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate

2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate (PubChem CID 153497665) has the molecular formula C34H50N6O5S and a molecular weight of 654.88 g/mol. Its IUPAC name is 2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate.

Molecular Properties

• Compound Name: 2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate
• PubChem CID: 153497665
• Molecular Formula: C34H50N6O5S
• Molecular Weight: 654.88 g/mol
• Exact Mass: 654.36
• IUPAC Name: 2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate
• SMILES: CCCC(CC)COC(=O)CCSc1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)cnc12
• InChI: InChI=1S/C34H50N6O5S/c1-8-10-24(9-2)23-44-28(41)15-20-46-31-29-30(40(38-31)22-25-11-13-26(43-7)14-12-25)36-27(21-35-29)39-18-16-34(6,17-19-39)37-32(42)45-33(3,4)5/h11-14,21,24H,8-10,15-20,22-23H2,1-7H3,(H,37,42)
• InChIKey: PGQZTWMDRYSARI-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 120.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.88
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate?

The IUPAC name of 2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate (CID 153497665) is 2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate.

What is the SMILES notation for 2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate?

The canonical SMILES for 2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate is CCCC(CC)COC(=O)CCSc1nn(Cc2ccc(OC)cc2)c2nc(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)cnc12.

What is the InChIKey of 2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate?

The InChIKey is PGQZTWMDRYSARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N6O5S/c1-8-10-24(9-2)23-44-28(41)15-20-46-31-29-30(40(38-31)22-25-11-13-26(43-7)14-12-25)36-27(21-35-29)39-18-16-34(6,17-19-39)37-32(42)45-33(3,4)5/h11-14,21,24H,8-10,15-20,22-23H2,1-7H3,(H,37,42).

What are the key properties of 2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate?

2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate has a molecular weight of 654.88 g/mol, XLogP of 6.62, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylpentyl 3-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]sulfanylpropanoate is sourced from PubChem (CID 153497665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).