tert-butyl 2-[2-[2-[2-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]acetate

C28H41N3O9 — CID 166801083

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

tert-butyl 2-[2-[2-[2-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 166801083) has the molecular formula C28H41N3O9 and a molecular weight of 563.65 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-[2-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]acetate
• PubChem CID: 166801083
• Molecular Formula: C28H41N3O9
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.28
• IUPAC Name: tert-butyl 2-[2-[2-[2-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]acetate
• SMILES: Cn1c(=O)n([C@H]2CCC(=O)NC2=O)c2cccc(CCCOCCOCCOCCOCC(=O)OC(C)(C)C)c21
• InChI: InChI=1S/C28H41N3O9/c1-28(2,3)40-24(33)19-39-18-17-38-16-15-37-14-13-36-12-6-8-20-7-5-9-21-25(20)30(4)27(35)31(21)22-10-11-23(32)29-26(22)34/h5,7,9,22H,6,8,10-19H2,1-4H3,(H,29,32,34)/t22-/m0/s1
• InChIKey: SKPGJQAORJNJDN-QFIPXVFZSA-N
• XLogP: 1.66
• TPSA: 136.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 2-[2-[2-[2-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]acetate?

The IUPAC name of tert-butyl 2-[2-[2-[2-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]acetate (CID 166801083) is tert-butyl 2-[2-[2-[2-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]acetate.

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

The canonical SMILES for tert-butyl 2-[2-[2-[2-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]acetate is Cn1c(=O)n([C@H]2CCC(=O)NC2=O)c2cccc(CCCOCCOCCOCCOCC(=O)OC(C)(C)C)c21.

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

The InChIKey is SKPGJQAORJNJDN-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H41N3O9/c1-28(2,3)40-24(33)19-39-18-17-38-16-15-37-14-13-36-12-6-8-20-7-5-9-21-25(20)30(4)27(35)31(21)22-10-11-23(32)29-26(22)34/h5,7,9,22H,6,8,10-19H2,1-4H3,(H,29,32,34)/t22-/m0/s1.

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

tert-butyl 2-[2-[2-[2-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 563.65 g/mol, XLogP of 1.66, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[2-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 166801083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).