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

C34H39N5O6 — CID 168860245

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

2-methylpentan-2-yl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]phenyl]carbamate (PubChem CID 168860245) has the molecular formula C34H39N5O6 and a molecular weight of 613.72 g/mol. Its IUPAC name is 2-methylpentan-2-yl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpentan-2-yl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]phenyl]carbamate
• PubChem CID: 168860245
• Molecular Formula: C34H39N5O6
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.29
• IUPAC Name: 2-methylpentan-2-yl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]phenyl]carbamate
• SMILES: CCCC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCC(C#Cc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)cc1
• InChI: InChI=1S/C34H39N5O6/c1-5-18-34(2,3)45-32(43)35-25-11-9-24(10-12-25)31(42)38-19-16-22(17-20-38)6-7-23-8-13-26-28(21-23)37(4)33(44)39(26)27-14-15-29(40)36-30(27)41/h8-13,21-22,27H,5,14-20H2,1-4H3,(H,35,43)(H,36,40,41)
• InChIKey: FOMWDXTUORIKQU-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 131.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	4.35
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 2-methylpentan-2-yl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]phenyl]carbamate?

The IUPAC name of 2-methylpentan-2-yl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]phenyl]carbamate (CID 168860245) is 2-methylpentan-2-yl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]phenyl]carbamate.

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

The canonical SMILES for 2-methylpentan-2-yl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]phenyl]carbamate is CCCC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCC(C#Cc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)cc1.

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

The InChIKey is FOMWDXTUORIKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O6/c1-5-18-34(2,3)45-32(43)35-25-11-9-24(10-12-25)31(42)38-19-16-22(17-20-38)6-7-23-8-13-26-28(21-23)37(4)33(44)39(26)27-14-15-29(40)36-30(27)41/h8-13,21-22,27H,5,14-20H2,1-4H3,(H,35,43)(H,36,40,41).

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

2-methylpentan-2-yl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]phenyl]carbamate has a molecular weight of 613.72 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpentan-2-yl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 168860245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).