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

C33H37N5O7S — CID 58557626

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

benzyl 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate (PubChem CID 58557626) has the molecular formula C33H37N5O7S and a molecular weight of 647.75 g/mol. Its IUPAC name is benzyl 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 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate
• PubChem CID: 58557626
• Molecular Formula: C33H37N5O7S
• Molecular Weight: 647.75 g/mol
• Exact Mass: 647.24
• IUPAC Name: benzyl 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)C4CCCN(C(=O)OCc5ccccc5)C4)C(=O)OC(C)(C)C)cnc32)cc1
• InChI: InChI=1S/C33H37N5O7S/c1-23-12-14-26(15-13-23)46(42,43)38-18-16-27-30(38)34-19-29(35-27)37(32(41)45-33(2,3)4)21-28(39)25-11-8-17-36(20-25)31(40)44-22-24-9-6-5-7-10-24/h5-7,9-10,12-16,18-19,25H,8,11,17,20-22H2,1-4H3
• InChIKey: CTLMEXDMKMFUJL-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 141.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.75
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl 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 3-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate (CID 58557626) is benzyl 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 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 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)C4CCCN(C(=O)OCc5ccccc5)C4)C(=O)OC(C)(C)C)cnc32)cc1.

What is the InChIKey of benzyl 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 CTLMEXDMKMFUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O7S/c1-23-12-14-26(15-13-23)46(42,43)38-18-16-27-30(38)34-19-29(35-27)37(32(41)45-33(2,3)4)21-28(39)25-11-8-17-36(20-25)31(40)44-22-24-9-6-5-7-10-24/h5-7,9-10,12-16,18-19,25H,8,11,17,20-22H2,1-4H3.

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

benzyl 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 647.75 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 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 58557626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).