9H-fluoren-9-ylmethyl 3-methyl-5-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate

C41H43N5O7S — CID 58009785

About 9H-fluoren-9-ylmethyl 3-methyl-5-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate

9H-fluoren-9-ylmethyl 3-methyl-5-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate (PubChem CID 58009785) has the molecular formula C41H43N5O7S and a molecular weight of 749.89 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-methyl-5-[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: 9H-fluoren-9-ylmethyl 3-methyl-5-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate
• PubChem CID: 58009785
• Molecular Formula: C41H43N5O7S
• Molecular Weight: 749.89 g/mol
• Exact Mass: 749.29
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-methyl-5-[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)C4CC(C)CN(C(=O)OCC5c6ccccc6-c6ccccc65)C4)C(=O)OC(C)(C)C)cnc32)cc1
• InChI: InChI=1S/C41H43N5O7S/c1-26-14-16-29(17-15-26)54(50,51)46-19-18-35-38(46)42-21-37(43-35)45(40(49)53-41(3,4)5)24-36(47)28-20-27(2)22-44(23-28)39(48)52-25-34-32-12-8-6-10-30(32)31-11-7-9-13-33(31)34/h6-19,21,27-28,34H,20,22-25H2,1-5H3
• InChIKey: QPEKUWWMCGOBPG-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 141.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.89
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-methyl-5-[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 9H-fluoren-9-ylmethyl 3-methyl-5-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate (CID 58009785) is 9H-fluoren-9-ylmethyl 3-methyl-5-[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 9H-fluoren-9-ylmethyl 3-methyl-5-[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 9H-fluoren-9-ylmethyl 3-methyl-5-[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)C4CC(C)CN(C(=O)OCC5c6ccccc6-c6ccccc65)C4)C(=O)OC(C)(C)C)cnc32)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-methyl-5-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate?

The InChIKey is QPEKUWWMCGOBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N5O7S/c1-26-14-16-29(17-15-26)54(50,51)46-19-18-35-38(46)42-21-37(43-35)45(40(49)53-41(3,4)5)24-36(47)28-20-27(2)22-44(23-28)39(48)52-25-34-32-12-8-6-10-30(32)31-11-7-9-13-33(31)34/h6-19,21,27-28,34H,20,22-25H2,1-5H3.

What are the key properties of 9H-fluoren-9-ylmethyl 3-methyl-5-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]piperidine-1-carboxylate?

9H-fluoren-9-ylmethyl 3-methyl-5-[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 749.89 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-methyl-5-[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 58009785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).