tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate

C27H40N4O8 — CID 138695774

About tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 138695774) has the molecular formula C27H40N4O8 and a molecular weight of 548.64 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 138695774
• Molecular Formula: C27H40N4O8
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.28
• IUPAC Name: tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOCCOCCOCCNC(=O)OC(C)(C)C)c21
• InChI: InChI=1S/C27H40N4O8/c1-27(2,3)39-25(34)28-12-14-37-16-18-38-17-15-36-13-6-8-19-7-5-9-20-23(19)30(4)26(35)31(20)21-10-11-22(32)29-24(21)33/h5,7,9,21H,6,8,10-18H2,1-4H3,(H,28,34)(H,29,32,33)
• InChIKey: MGMPNCXVXDDSCD-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 139.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	1.82
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-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate (CID 138695774) is tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOCCOCCOCCNC(=O)OC(C)(C)C)c21.

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

The InChIKey is MGMPNCXVXDDSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O8/c1-27(2,3)39-25(34)28-12-14-37-16-18-38-17-15-36-13-6-8-19-7-5-9-20-23(19)30(4)26(35)31(20)21-10-11-22(32)29-24(21)33/h5,7,9,21H,6,8,10-18H2,1-4H3,(H,28,34)(H,29,32,33).

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

tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 548.64 g/mol, XLogP of 1.82, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 138695774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).