5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidine-3-carbonyl]amino]piperidin-1-yl]-3-[(4-methylsulfonylphenyl)methyl]pyrazine-2-carboxamide

C41H47N9O8S — CID 165032388

About 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidine-3-carbonyl]amino]piperidin-1-yl]-3-[(4-methylsulfonylphenyl)methyl]pyrazine-2-carboxamide

5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidine-3-carbonyl]amino]piperidin-1-yl]-3-[(4-methylsulfonylphenyl)methyl]pyrazine-2-carboxamide (PubChem CID 165032388) has the molecular formula C41H47N9O8S and a molecular weight of 825.95 g/mol. Its IUPAC name is 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidine-3-carbonyl]amino]piperidin-1-yl]-3-[(4-methylsulfonylphenyl)methyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidine-3-carbonyl]amino]piperidin-1-yl]-3-[(4-methylsulfonylphenyl)methyl]pyrazine-2-carboxamide
• PubChem CID: 165032388
• Molecular Formula: C41H47N9O8S
• Molecular Weight: 825.95 g/mol
• Exact Mass: 825.33
• IUPAC Name: 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidine-3-carbonyl]amino]piperidin-1-yl]-3-[(4-methylsulfonylphenyl)methyl]pyrazine-2-carboxamide
• SMILES: CS(=O)(=O)c1ccc(Cc2nc(N3CCC[C@@H](NC(=O)C4CN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)C3)cnc2C(N)=O)cc1
• InChI: InChI=1S/C41H47N9O8S/c1-59(57,58)29-7-4-24(5-8-29)17-32-36(37(42)52)43-19-34(45-32)49-14-2-3-27(23-49)44-38(53)26-21-47(22-26)20-25-12-15-48(16-13-25)28-6-9-30-31(18-28)41(56)50(40(30)55)33-10-11-35(51)46-39(33)54/h4-9,18-19,25-27,33H,2-3,10-17,20-23H2,1H3,(H2,42,52)(H,44,53)(H,46,51,54)/t27-,33?/m1/s1
• InChIKey: MWBLKARBCGUJOY-KOBZZRQBSA-N
• XLogP: 0.90
• TPSA: 225.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.95
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidine-3-carbonyl]amino]piperidin-1-yl]-3-[(4-methylsulfonylphenyl)methyl]pyrazine-2-carboxamide?

The IUPAC name of 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidine-3-carbonyl]amino]piperidin-1-yl]-3-[(4-methylsulfonylphenyl)methyl]pyrazine-2-carboxamide (CID 165032388) is 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidine-3-carbonyl]amino]piperidin-1-yl]-3-[(4-methylsulfonylphenyl)methyl]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidine-3-carbonyl]amino]piperidin-1-yl]-3-[(4-methylsulfonylphenyl)methyl]pyrazine-2-carboxamide?

The canonical SMILES for 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidine-3-carbonyl]amino]piperidin-1-yl]-3-[(4-methylsulfonylphenyl)methyl]pyrazine-2-carboxamide is CS(=O)(=O)c1ccc(Cc2nc(N3CCC[C@@H](NC(=O)C4CN(CC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)C3)cnc2C(N)=O)cc1.

What is the InChIKey of 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidine-3-carbonyl]amino]piperidin-1-yl]-3-[(4-methylsulfonylphenyl)methyl]pyrazine-2-carboxamide?

The InChIKey is MWBLKARBCGUJOY-KOBZZRQBSA-N. The full InChI is InChI=1S/C41H47N9O8S/c1-59(57,58)29-7-4-24(5-8-29)17-32-36(37(42)52)43-19-34(45-32)49-14-2-3-27(23-49)44-38(53)26-21-47(22-26)20-25-12-15-48(16-13-25)28-6-9-30-31(18-28)41(56)50(40(30)55)33-10-11-35(51)46-39(33)54/h4-9,18-19,25-27,33H,2-3,10-17,20-23H2,1H3,(H2,42,52)(H,44,53)(H,46,51,54)/t27-,33?/m1/s1.

What are the key properties of 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidine-3-carbonyl]amino]piperidin-1-yl]-3-[(4-methylsulfonylphenyl)methyl]pyrazine-2-carboxamide?

5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidine-3-carbonyl]amino]piperidin-1-yl]-3-[(4-methylsulfonylphenyl)methyl]pyrazine-2-carboxamide has a molecular weight of 825.95 g/mol, XLogP of 0.90, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidine-3-carbonyl]amino]piperidin-1-yl]-3-[(4-methylsulfonylphenyl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 165032388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).