[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]ethyl]boronic acid

C31H42BN5O7 — CID 153277670

About [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]ethyl]boronic acid (PubChem CID 153277670) has the molecular formula C31H42BN5O7 and a molecular weight of 607.52 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]ethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]ethyl]boronic acid
• PubChem CID: 153277670
• Molecular Formula: C31H42BN5O7
• Molecular Weight: 607.52 g/mol
• Exact Mass: 607.32
• IUPAC Name: [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]ethyl]boronic acid
• SMILES: CC(C)(C=C(C#N)C(=O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O)N1CCN(C2COC2)CC1
• InChI: InChI=1S/C31H42BN5O7/c1-31(2,36-13-11-35(12-14-36)25-19-42-20-25)16-23(17-33)29(38)37-10-6-5-7-24(37)21-44-30(39)34-28(32(40)41)15-22-18-43-27-9-4-3-8-26(22)27/h3-4,8-9,16,18,24-25,28,40-41H,5-7,10-15,19-21H2,1-2H3,(H,34,39)/t24-,28+/m1/s1
• InChIKey: ZJZPZQIBXOPHPY-YWEHKCAJSA-N
• XLogP: 1.71
• TPSA: 151.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.52
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]ethyl]boronic acid?

The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]ethyl]boronic acid (CID 153277670) is [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]ethyl]boronic acid.

What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]ethyl]boronic acid?

The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]ethyl]boronic acid is CC(C)(C=C(C#N)C(=O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O)N1CCN(C2COC2)CC1.

What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]ethyl]boronic acid?

The InChIKey is ZJZPZQIBXOPHPY-YWEHKCAJSA-N. The full InChI is InChI=1S/C31H42BN5O7/c1-31(2,36-13-11-35(12-14-36)25-19-42-20-25)16-23(17-33)29(38)37-10-6-5-7-24(37)21-44-30(39)34-28(32(40)41)15-22-18-43-27-9-4-3-8-26(22)27/h3-4,8-9,16,18,24-25,28,40-41H,5-7,10-15,19-21H2,1-2H3,(H,34,39)/t24-,28+/m1/s1.

What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]ethyl]boronic acid?

[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]ethyl]boronic acid has a molecular weight of 607.52 g/mol, XLogP of 1.71, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]ethyl]boronic acid is sourced from PubChem (CID 153277670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).