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

C43H52N10O8S — CID 154681001

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

5-[(3R)-3-[1-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]ethyl]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide (PubChem CID 154681001) has the molecular formula C43H52N10O8S and a molecular weight of 869.02 g/mol. Its IUPAC name is 5-[(3R)-3-[1-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]ethyl]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-3-[1-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]ethyl]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
• PubChem CID: 154681001
• Molecular Formula: C43H52N10O8S
• Molecular Weight: 869.02 g/mol
• Exact Mass: 868.37
• IUPAC Name: 5-[(3R)-3-[1-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]ethyl]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
• SMILES: CC(NC(=O)C1CCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1)[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cc3)n2)C1
• InChI: InChI=1S/C43H52N10O8S/c1-25(27-4-3-16-52(24-27)35-21-45-37(38(44)55)39(48-35)47-29-5-8-31(9-6-29)62(2,60)61)46-40(56)28-15-17-50(23-28)22-26-13-18-51(19-14-26)30-7-10-32-33(20-30)43(59)53(42(32)58)34-11-12-36(54)49-41(34)57/h5-10,20-21,25-28,34H,3-4,11-19,22-24H2,1-2H3,(H2,44,55)(H,46,56)(H,47,48)(H,49,54,57)/t25?,27-,28?,34?/m1/s1
• InChIKey: QKYYERQBAMPSBZ-DCSQLRERSA-N
• XLogP: 2.08
• TPSA: 237.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.02
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]ethyl]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?

The IUPAC name of 5-[(3R)-3-[1-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]ethyl]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide (CID 154681001) is 5-[(3R)-3-[1-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]ethyl]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide.

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

The canonical SMILES for 5-[(3R)-3-[1-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]ethyl]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide is CC(NC(=O)C1CCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1)[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cc3)n2)C1.

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

The InChIKey is QKYYERQBAMPSBZ-DCSQLRERSA-N. The full InChI is InChI=1S/C43H52N10O8S/c1-25(27-4-3-16-52(24-27)35-21-45-37(38(44)55)39(48-35)47-29-5-8-31(9-6-29)62(2,60)61)46-40(56)28-15-17-50(23-28)22-26-13-18-51(19-14-26)30-7-10-32-33(20-30)43(59)53(42(32)58)34-11-12-36(54)49-41(34)57/h5-10,20-21,25-28,34H,3-4,11-19,22-24H2,1-2H3,(H2,44,55)(H,46,56)(H,47,48)(H,49,54,57)/t25?,27-,28?,34?/m1/s1.

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

5-[(3R)-3-[1-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]ethyl]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide has a molecular weight of 869.02 g/mol, XLogP of 2.08, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[1-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]pyrrolidine-3-carbonyl]amino]ethyl]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide is sourced from PubChem (CID 154681001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).