tert-butyl N-[3-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]amino]cyclobutyl]carbamate

C28H43N5O6Si — CID 176886457

About tert-butyl N-[3-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]amino]cyclobutyl]carbamate

tert-butyl N-[3-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]amino]cyclobutyl]carbamate (PubChem CID 176886457) has the molecular formula C28H43N5O6Si and a molecular weight of 573.77 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]amino]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]amino]cyclobutyl]carbamate
• PubChem CID: 176886457
• Molecular Formula: C28H43N5O6Si
• Molecular Weight: 573.77 g/mol
• Exact Mass: 573.30
• IUPAC Name: tert-butyl N-[3-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]amino]cyclobutyl]carbamate
• SMILES: Cn1c(=O)n(C2CCC(=O)N(COCC[Si](C)(C)C)C2=O)c2ccc(NC3CC(NC(=O)OC(C)(C)C)C3)cc21
• InChI: InChI=1S/C28H43N5O6Si/c1-28(2,3)39-26(36)30-20-14-19(15-20)29-18-8-9-21-23(16-18)31(4)27(37)33(21)22-10-11-24(34)32(25(22)35)17-38-12-13-40(5,6)7/h8-9,16,19-20,22,29H,10-15,17H2,1-7H3,(H,30,36)
• InChIKey: HTAZXFWWVJSIJI-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.77
LogP ≤ 5	3.81
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]amino]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]amino]cyclobutyl]carbamate (CID 176886457) is tert-butyl N-[3-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]amino]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]amino]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]amino]cyclobutyl]carbamate is Cn1c(=O)n(C2CCC(=O)N(COCC[Si](C)(C)C)C2=O)c2ccc(NC3CC(NC(=O)OC(C)(C)C)C3)cc21.

What is the InChIKey of tert-butyl N-[3-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]amino]cyclobutyl]carbamate?

The InChIKey is HTAZXFWWVJSIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O6Si/c1-28(2,3)39-26(36)30-20-14-19(15-20)29-18-8-9-21-23(16-18)31(4)27(37)33(21)22-10-11-24(34)32(25(22)35)17-38-12-13-40(5,6)7/h8-9,16,19-20,22,29H,10-15,17H2,1-7H3,(H,30,36).

What are the key properties of tert-butyl N-[3-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]amino]cyclobutyl]carbamate?

tert-butyl N-[3-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]amino]cyclobutyl]carbamate has a molecular weight of 573.77 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[1-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]amino]cyclobutyl]carbamate is sourced from PubChem (CID 176886457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).