benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate

C35H40N4O7S — CID 122675162

About benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate

benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate (PubChem CID 122675162) has the molecular formula C35H40N4O7S and a molecular weight of 660.79 g/mol. Its IUPAC name is benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate
• PubChem CID: 122675162
• Molecular Formula: C35H40N4O7S
• Molecular Weight: 660.79 g/mol
• Exact Mass: 660.26
• IUPAC Name: benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3nc(C(CC(=O)C4CN(C(=O)OCc5ccccc5)CCC4C)C(=O)OC(C)(C)C)cnc32)cc1
• InChI: InChI=1S/C35H40N4O7S/c1-23-11-13-26(14-12-23)47(43,44)39-18-16-29-32(39)36-20-30(37-29)27(33(41)46-35(3,4)5)19-31(40)28-21-38(17-15-24(28)2)34(42)45-22-25-9-7-6-8-10-25/h6-14,16,18,20,24,27-28H,15,17,19,21-22H2,1-5H3
• InChIKey: HAWFISIYEBVINW-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 137.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.79
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate (CID 122675162) is benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3nc(C(CC(=O)C4CN(C(=O)OCc5ccccc5)CCC4C)C(=O)OC(C)(C)C)cnc32)cc1.

What is the InChIKey of benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate?

The InChIKey is HAWFISIYEBVINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O7S/c1-23-11-13-26(14-12-23)47(43,44)39-18-16-29-32(39)36-20-30(37-29)27(33(41)46-35(3,4)5)19-31(40)28-21-38(17-15-24(28)2)34(42)45-22-25-9-7-6-8-10-25/h6-14,16,18,20,24,27-28H,15,17,19,21-22H2,1-5H3.

What are the key properties of benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate?

benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate has a molecular weight of 660.79 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-methyl-3-[3-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperidine-1-carboxylate is sourced from PubChem (CID 122675162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).