5-[(3R)-3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propylamino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide

C36H44N8O7S — CID 155060241

About 5-[(3R)-3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propylamino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide

5-[(3R)-3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propylamino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide (PubChem CID 155060241) has the molecular formula C36H44N8O7S and a molecular weight of 732.86 g/mol. Its IUPAC name is 5-[(3R)-3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propylamino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propylamino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
• PubChem CID: 155060241
• Molecular Formula: C36H44N8O7S
• Molecular Weight: 732.86 g/mol
• Exact Mass: 732.31
• IUPAC Name: 5-[(3R)-3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propylamino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
• SMILES: CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NCCCOCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)C3)cnc2C(N)=O)cc1
• InChI: InChI=1S/C36H44N8O7S/c1-52(49,50)26-12-10-24(11-13-26)40-34-32(33(37)46)39-20-30(41-34)43-17-3-8-25(21-43)38-16-5-19-51-18-4-7-23-6-2-9-27-28(23)22-44(36(27)48)29-14-15-31(45)42-35(29)47/h2,6,9-13,20,25,29,38H,3-5,7-8,14-19,21-22H2,1H3,(H2,37,46)(H,40,41)(H,42,45,47)/t25-,29?/m1/s1
• InChIKey: YELAKWMYRQJINF-MIJJZIGMSA-N
• XLogP: 2.08
• TPSA: 206.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.86
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propylamino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?

The IUPAC name of 5-[(3R)-3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propylamino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide (CID 155060241) is 5-[(3R)-3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propylamino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide.

What is the SMILES notation for 5-[(3R)-3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propylamino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?

The canonical SMILES for 5-[(3R)-3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propylamino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide is CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NCCCOCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)C3)cnc2C(N)=O)cc1.

What is the InChIKey of 5-[(3R)-3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propylamino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?

The InChIKey is YELAKWMYRQJINF-MIJJZIGMSA-N. The full InChI is InChI=1S/C36H44N8O7S/c1-52(49,50)26-12-10-24(11-13-26)40-34-32(33(37)46)39-20-30(41-34)43-17-3-8-25(21-43)38-16-5-19-51-18-4-7-23-6-2-9-27-28(23)22-44(36(27)48)29-14-15-31(45)42-35(29)47/h2,6,9-13,20,25,29,38H,3-5,7-8,14-19,21-22H2,1H3,(H2,37,46)(H,40,41)(H,42,45,47)/t25-,29?/m1/s1.

What are the key properties of 5-[(3R)-3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propylamino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?

5-[(3R)-3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propylamino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide has a molecular weight of 732.86 g/mol, XLogP of 2.08, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]propylamino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide is sourced from PubChem (CID 155060241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).