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

C29H38N4O7 — CID 166118598

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

tert-butyl N-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]ethoxy]cyclohexyl]carbamate (PubChem CID 166118598) has the molecular formula C29H38N4O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]ethoxy]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]ethoxy]cyclohexyl]carbamate
• PubChem CID: 166118598
• Molecular Formula: C29H38N4O7
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.27
• IUPAC Name: tert-butyl N-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]ethoxy]cyclohexyl]carbamate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCOCCOC3CCC(NC(=O)OC(C)(C)C)CC3)cc21
• InChI: InChI=1S/C29H38N4O7/c1-29(2,3)40-27(36)30-20-8-10-21(11-9-20)39-17-16-38-15-5-6-19-7-12-22-24(18-19)32(4)28(37)33(22)23-13-14-25(34)31-26(23)35/h7,12,18,20-21,23H,8-11,13-17H2,1-4H3,(H,30,36)(H,31,34,35)
• InChIKey: GASKXVPRSWYUBT-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]ethoxy]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]ethoxy]cyclohexyl]carbamate (CID 166118598) is tert-butyl N-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]ethoxy]cyclohexyl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]ethoxy]cyclohexyl]carbamate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCOCCOC3CCC(NC(=O)OC(C)(C)C)CC3)cc21.

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

The InChIKey is GASKXVPRSWYUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O7/c1-29(2,3)40-27(36)30-20-8-10-21(11-9-20)39-17-16-38-15-5-6-19-7-12-22-24(18-19)32(4)28(37)33(22)23-13-14-25(34)31-26(23)35/h7,12,18,20-21,23H,8-11,13-17H2,1-4H3,(H,30,36)(H,31,34,35).

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

tert-butyl N-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]ethoxy]cyclohexyl]carbamate has a molecular weight of 554.64 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]ethoxy]cyclohexyl]carbamate is sourced from PubChem (CID 166118598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).