2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide

C32H52BN3O4 — CID 162700296

About 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide

2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide (PubChem CID 162700296) has the molecular formula C32H52BN3O4 and a molecular weight of 553.60 g/mol. Its IUPAC name is 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide.

Molecular Properties

• Compound Name: 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide
• PubChem CID: 162700296
• Molecular Formula: C32H52BN3O4
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.41
• IUPAC Name: 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide
• SMILES: CC(=O)NC(CCCCB1OC(C)(C)C(C)(C)O1)(C(=O)NC(C)(C)C)C1CCN(C2Cc3ccccc3C2)CC1
• InChI: InChI=1S/C32H52BN3O4/c1-23(37)34-32(28(38)35-29(2,3)4,17-11-12-18-33-39-30(5,6)31(7,8)40-33)26-15-19-36(20-16-26)27-21-24-13-9-10-14-25(24)22-27/h9-10,13-14,26-27H,11-12,15-22H2,1-8H3,(H,34,37)(H,35,38)
• InChIKey: KGULPAJEUCWBRX-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide?

The IUPAC name of 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide (CID 162700296) is 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide.

What is the SMILES notation for 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide?

The canonical SMILES for 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide is CC(=O)NC(CCCCB1OC(C)(C)C(C)(C)O1)(C(=O)NC(C)(C)C)C1CCN(C2Cc3ccccc3C2)CC1.

What is the InChIKey of 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide?

The InChIKey is KGULPAJEUCWBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52BN3O4/c1-23(37)34-32(28(38)35-29(2,3)4,17-11-12-18-33-39-30(5,6)31(7,8)40-33)26-15-19-36(20-16-26)27-21-24-13-9-10-14-25(24)22-27/h9-10,13-14,26-27H,11-12,15-22H2,1-8H3,(H,34,37)(H,35,38).

What are the key properties of 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide?

2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide has a molecular weight of 553.60 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-tert-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanamide is sourced from PubChem (CID 162700296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).