[2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid

C32H40BN3O5 — CID 71005440

About [2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid

[2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid (PubChem CID 71005440) has the molecular formula C32H40BN3O5 and a molecular weight of 557.50 g/mol. Its IUPAC name is [2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid
• PubChem CID: 71005440
• Molecular Formula: C32H40BN3O5
• Molecular Weight: 557.50 g/mol
• Exact Mass: 557.31
• IUPAC Name: [2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid
• SMILES: CN(Cc1ccccc1B(O)O)c1cccc(C(=O)N2CCC(c3cccc(CNC(=O)OC(C)(C)C)c3)CC2)c1
• InChI: InChI=1S/C32H40BN3O5/c1-32(2,3)41-31(38)34-21-23-9-7-11-25(19-23)24-15-17-36(18-16-24)30(37)26-12-8-13-28(20-26)35(4)22-27-10-5-6-14-29(27)33(39)40/h5-14,19-20,24,39-40H,15-18,21-22H2,1-4H3,(H,34,38)
• InChIKey: VXRKWYZHKNELOW-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.50
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
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 [2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid?

The IUPAC name of [2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid (CID 71005440) is [2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid.

What is the SMILES notation for [2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid?

The canonical SMILES for [2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid is CN(Cc1ccccc1B(O)O)c1cccc(C(=O)N2CCC(c3cccc(CNC(=O)OC(C)(C)C)c3)CC2)c1.

What is the InChIKey of [2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid?

The InChIKey is VXRKWYZHKNELOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BN3O5/c1-32(2,3)41-31(38)34-21-23-9-7-11-25(19-23)24-15-17-36(18-16-24)30(37)26-12-8-13-28(20-26)35(4)22-27-10-5-6-14-29(27)33(39)40/h5-14,19-20,24,39-40H,15-18,21-22H2,1-4H3,(H,34,38).

What are the key properties of [2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid?

[2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid has a molecular weight of 557.50 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid is sourced from PubChem (CID 71005440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).