N-[2-[[4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]undecanoyl]piperidin-3-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide

C40H50N8O9S2 — CID 156820585

About N-[2-[[4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]undecanoyl]piperidin-3-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide

N-[2-[[4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]undecanoyl]piperidin-3-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide (PubChem CID 156820585) has the molecular formula C40H50N8O9S2 and a molecular weight of 851.02 g/mol. Its IUPAC name is N-[2-[[4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]undecanoyl]piperidin-3-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]undecanoyl]piperidin-3-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
• PubChem CID: 156820585
• Molecular Formula: C40H50N8O9S2
• Molecular Weight: 851.02 g/mol
• Exact Mass: 850.31
• IUPAC Name: N-[2-[[4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]undecanoyl]piperidin-3-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide
• SMILES: CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(C3CCCN(C(=O)CCCCCCCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)cs2)c1
• InChI: InChI=1S/C40H50N8O9S2/c1-59(56,57)47-20-17-27(24-47)36(52)42-22-34(50)45-40-43-31(25-58-40)26-11-10-19-46(23-26)35(51)12-8-6-4-2-3-5-7-9-18-41-28-13-14-29-30(21-28)39(55)48(38(29)54)32-15-16-33(49)44-37(32)53/h13-14,17,20-21,24-26,32,41H,2-12,15-16,18-19,22-23H2,1H3,(H,42,52)(H,43,45,50)(H,44,49,53)
• InChIKey: RUKLKWSVPFSCHG-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 226.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.02
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 N-[2-[[4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]undecanoyl]piperidin-3-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?

The IUPAC name of N-[2-[[4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]undecanoyl]piperidin-3-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide (CID 156820585) is N-[2-[[4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]undecanoyl]piperidin-3-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]undecanoyl]piperidin-3-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?

The canonical SMILES for N-[2-[[4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]undecanoyl]piperidin-3-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide is CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(C3CCCN(C(=O)CCCCCCCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)cs2)c1.

What is the InChIKey of N-[2-[[4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]undecanoyl]piperidin-3-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?

The InChIKey is RUKLKWSVPFSCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N8O9S2/c1-59(56,57)47-20-17-27(24-47)36(52)42-22-34(50)45-40-43-31(25-58-40)26-11-10-19-46(23-26)35(51)12-8-6-4-2-3-5-7-9-18-41-28-13-14-29-30(21-28)39(55)48(38(29)54)32-15-16-33(49)44-37(32)53/h13-14,17,20-21,24-26,32,41H,2-12,15-16,18-19,22-23H2,1H3,(H,42,52)(H,43,45,50)(H,44,49,53).

What are the key properties of N-[2-[[4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]undecanoyl]piperidin-3-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide?

N-[2-[[4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]undecanoyl]piperidin-3-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide has a molecular weight of 851.02 g/mol, XLogP of 3.85, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[1-[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]undecanoyl]piperidin-3-yl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfonylpyrrole-3-carboxamide is sourced from PubChem (CID 156820585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).