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

C34H39N5O7S — CID 58010260

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

benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate (PubChem CID 58010260) has the molecular formula C34H39N5O7S and a molecular weight of 661.78 g/mol. Its IUPAC name is benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate
• PubChem CID: 58010260
• Molecular Formula: C34H39N5O7S
• Molecular Weight: 661.78 g/mol
• Exact Mass: 661.26
• IUPAC Name: benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3nc(N(CC(=O)C4CN(C(=O)OCc5ccccc5)CCC4C)C(=O)OC(C)(C)C)cnc32)cc1
• InChI: InChI=1S/C34H39N5O7S/c1-23-11-13-26(14-12-23)47(43,44)39-18-16-28-31(39)35-19-30(36-28)38(33(42)46-34(3,4)5)21-29(40)27-20-37(17-15-24(27)2)32(41)45-22-25-9-7-6-8-10-25/h6-14,16,18-19,24,27H,15,17,20-22H2,1-5H3
• InChIKey: DHQIEDBSXLKQIB-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 141.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.78
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate (CID 58010260) is benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate.

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

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

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

The InChIKey is DHQIEDBSXLKQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O7S/c1-23-11-13-26(14-12-23)47(43,44)39-18-16-28-31(39)35-19-30(36-28)38(33(42)46-34(3,4)5)21-29(40)27-20-37(17-15-24(27)2)32(41)45-22-25-9-7-6-8-10-25/h6-14,16,18-19,24,27H,15,17,20-22H2,1-5H3.

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

benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate has a molecular weight of 661.78 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-methyl-3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate is sourced from PubChem (CID 58010260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).