tert-butyl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]cyclohexyl]carbamate

C32H41N5O6 — CID 166747800

About tert-butyl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]cyclohexyl]carbamate

tert-butyl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]cyclohexyl]carbamate (PubChem CID 166747800) has the molecular formula C32H41N5O6 and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]cyclohexyl]carbamate
• PubChem CID: 166747800
• Molecular Formula: C32H41N5O6
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.31
• IUPAC Name: tert-butyl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]cyclohexyl]carbamate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CC3CCN(C(=O)C4CCC(NC(=O)OC(C)(C)C)CC4)CC3)cc21
• InChI: InChI=1S/C32H41N5O6/c1-32(2,3)43-30(41)33-23-10-8-22(9-11-23)29(40)36-17-15-20(16-18-36)5-6-21-7-12-24-26(19-21)35(4)31(42)37(24)25-13-14-27(38)34-28(25)39/h7,12,19-20,22-23,25H,8-11,13-18H2,1-4H3,(H,33,41)(H,34,38,39)
• InChIKey: GMPAJEXHQOXANT-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 131.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]cyclohexyl]carbamate (CID 166747800) is tert-butyl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]cyclohexyl]carbamate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CC3CCN(C(=O)C4CCC(NC(=O)OC(C)(C)C)CC4)CC3)cc21.

What is the InChIKey of tert-butyl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]cyclohexyl]carbamate?

The InChIKey is GMPAJEXHQOXANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O6/c1-32(2,3)43-30(41)33-23-10-8-22(9-11-23)29(40)36-17-15-20(16-18-36)5-6-21-7-12-24-26(19-21)35(4)31(42)37(24)25-13-14-27(38)34-28(25)39/h7,12,19-20,22-23,25H,8-11,13-18H2,1-4H3,(H,33,41)(H,34,38,39).

What are the key properties of tert-butyl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]cyclohexyl]carbamate?

tert-butyl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]cyclohexyl]carbamate has a molecular weight of 591.71 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]cyclohexyl]carbamate is sourced from PubChem (CID 166747800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).