methyl N-[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]carbamate

C28H41BN4O5 — CID 78002094

About methyl N-[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]carbamate

methyl N-[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]carbamate (PubChem CID 78002094) has the molecular formula C28H41BN4O5 and a molecular weight of 524.47 g/mol. Its IUPAC name is methyl N-[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]carbamate
• PubChem CID: 78002094
• Molecular Formula: C28H41BN4O5
• Molecular Weight: 524.47 g/mol
• Exact Mass: 524.32
• IUPAC Name: methyl N-[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C(c2nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3[nH]2)CC2CCCCC21)C(C)C
• InChI: InChI=1S/C28H41BN4O5/c1-16(2)23(32-26(35)36-7)25(34)33-21-11-9-8-10-17(21)14-22(33)24-30-19-13-12-18(15-20(19)31-24)29-37-27(3,4)28(5,6)38-29/h12-13,15-17,21-23H,8-11,14H2,1-7H3,(H,30,31)(H,32,35)
• InChIKey: ASCNLISNAYEUJC-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.47
LogP ≤ 5	4.07
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 methyl N-[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]carbamate (CID 78002094) is methyl N-[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]carbamate is COC(=O)NC(C(=O)N1C(c2nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3[nH]2)CC2CCCCC21)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]carbamate?

The InChIKey is ASCNLISNAYEUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41BN4O5/c1-16(2)23(32-26(35)36-7)25(34)33-21-11-9-8-10-17(21)14-22(33)24-30-19-13-12-18(15-20(19)31-24)29-37-27(3,4)28(5,6)38-29/h12-13,15-17,21-23H,8-11,14H2,1-7H3,(H,30,31)(H,32,35).

What are the key properties of methyl N-[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]carbamate?

methyl N-[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]carbamate has a molecular weight of 524.47 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-oxo-1-[2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 78002094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).