ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane

C26H43BN4O5 — CID 144594053

About ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane

ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane (PubChem CID 144594053) has the molecular formula C26H43BN4O5 and a molecular weight of 502.47 g/mol. Its IUPAC name is ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane.

Molecular Properties

• Compound Name: ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane
• PubChem CID: 144594053
• Molecular Formula: C26H43BN4O5
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.33
• IUPAC Name: ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane
• SMILES: CC.CCC.COC(=O)NCC(=O)N1CCCC1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1
• InChI: InChI=1S/C21H29BN4O5.C3H8.C2H6/c1-20(2)21(3,4)31-22(30-20)13-8-9-14-15(11-13)25-18(24-14)16-7-6-10-26(16)17(27)12-23-19(28)29-5;1-3-2;1-2/h8-9,11,16H,6-7,10,12H2,1-5H3,(H,23,28)(H,24,25);3H2,1-2H3;1-2H3
• InChIKey: IYRVYDKZQOEQOP-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane?

The IUPAC name of ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane (CID 144594053) is ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane.

What is the SMILES notation for ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane?

The canonical SMILES for ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane is CC.CCC.COC(=O)NCC(=O)N1CCCC1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1.

What is the InChIKey of ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane?

The InChIKey is IYRVYDKZQOEQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN4O5.C3H8.C2H6/c1-20(2)21(3,4)31-22(30-20)13-8-9-14-15(11-13)25-18(24-14)16-7-6-10-26(16)17(27)12-23-19(28)29-5;1-3-2;1-2/h8-9,11,16H,6-7,10,12H2,1-5H3,(H,23,28)(H,24,25);3H2,1-2H3;1-2H3.

What are the key properties of ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane?

ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane has a molecular weight of 502.47 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl N-[2-oxo-2-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate;propane is sourced from PubChem (CID 144594053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).