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

C37H41N9O8S — CID 155067103

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

5-[(3R)-3-[[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide (PubChem CID 155067103) has the molecular formula C37H41N9O8S and a molecular weight of 771.86 g/mol. Its IUPAC name is 5-[(3R)-3-[[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-3-[[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
• PubChem CID: 155067103
• Molecular Formula: C37H41N9O8S
• Molecular Weight: 771.86 g/mol
• Exact Mass: 771.28
• IUPAC Name: 5-[(3R)-3-[[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
• SMILES: CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4CCN(Cc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)cnc2C(N)=O)cc1
• InChI: InChI=1S/C37H41N9O8S/c1-55(53,54)25-7-5-23(6-8-25)40-33-31(32(38)48)39-18-29(42-33)45-14-2-3-24(20-45)41-34(49)22-12-15-44(16-13-22)19-21-4-9-26-27(17-21)37(52)46(36(26)51)28-10-11-30(47)43-35(28)50/h4-9,17-18,22,24,28H,2-3,10-16,19-20H2,1H3,(H2,38,48)(H,40,42)(H,41,49)(H,43,47,50)/t24-,28?/m1/s1
• InChIKey: XCULBIKVTVJBIJ-RIBGEGAISA-N
• XLogP: 1.12
• TPSA: 234.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.86
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	4
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-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?

The IUPAC name of 5-[(3R)-3-[[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide (CID 155067103) is 5-[(3R)-3-[[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide.

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

The canonical SMILES for 5-[(3R)-3-[[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide is CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4CCN(Cc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)cnc2C(N)=O)cc1.

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

The InChIKey is XCULBIKVTVJBIJ-RIBGEGAISA-N. The full InChI is InChI=1S/C37H41N9O8S/c1-55(53,54)25-7-5-23(6-8-25)40-33-31(32(38)48)39-18-29(42-33)45-14-2-3-24(20-45)41-34(49)22-12-15-44(16-13-22)19-21-4-9-26-27(17-21)37(52)46(36(26)51)28-10-11-30(47)43-35(28)50/h4-9,17-18,22,24,28H,2-3,10-16,19-20H2,1H3,(H2,38,48)(H,40,42)(H,41,49)(H,43,47,50)/t24-,28?/m1/s1.

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

5-[(3R)-3-[[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide has a molecular weight of 771.86 g/mol, XLogP of 1.12, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-3-[[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]piperidine-4-carbonyl]amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide is sourced from PubChem (CID 155067103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).