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

C31H46N6O6 — CID 166118284

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

tert-butyl N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]oxyethyl]carbamate (PubChem CID 166118284) has the molecular formula C31H46N6O6 and a molecular weight of 598.75 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]oxyethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]oxyethyl]carbamate
• PubChem CID: 166118284
• Molecular Formula: C31H46N6O6
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.35
• IUPAC Name: tert-butyl N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]oxyethyl]carbamate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCC(OCCNC(=O)OC(C)(C)C)CC4)CC3)cc21
• InChI: InChI=1S/C31H46N6O6/c1-31(2,3)43-29(40)32-13-18-42-23-8-5-21(6-9-23)20-35-14-16-36(17-15-35)22-7-10-24-26(19-22)34(4)30(41)37(24)25-11-12-27(38)33-28(25)39/h7,10,19,21,23,25H,5-6,8-9,11-18,20H2,1-4H3,(H,32,40)(H,33,38,39)
• InChIKey: VBALRKOBLZWXOU-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 127.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 tert-butyl N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]oxyethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]oxyethyl]carbamate (CID 166118284) is tert-butyl N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]oxyethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]oxyethyl]carbamate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCC(OCCNC(=O)OC(C)(C)C)CC4)CC3)cc21.

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

The InChIKey is VBALRKOBLZWXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O6/c1-31(2,3)43-29(40)32-13-18-42-23-8-5-21(6-9-23)20-35-14-16-36(17-15-35)22-7-10-24-26(19-22)34(4)30(41)37(24)25-11-12-27(38)33-28(25)39/h7,10,19,21,23,25H,5-6,8-9,11-18,20H2,1-4H3,(H,32,40)(H,33,38,39).

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

tert-butyl N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]oxyethyl]carbamate has a molecular weight of 598.75 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]methyl]cyclohexyl]oxyethyl]carbamate is sourced from PubChem (CID 166118284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).