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

C28H40BN5O6 — CID 153277787

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

[(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 153277787) has the molecular formula C28H40BN5O6 and a molecular weight of 553.47 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
• PubChem CID: 153277787
• Molecular Formula: C28H40BN5O6
• Molecular Weight: 553.47 g/mol
• Exact Mass: 553.31
• IUPAC Name: [(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
• SMILES: CC(C)(C=C(C#N)C(=O)N1CCC[C@@H]1COC(=O)N[C@@H](Cc1ccccc1)B(O)O)N1CCN(C2COC2)CC1
• InChI: InChI=1S/C28H40BN5O6/c1-28(2,33-13-11-32(12-14-33)24-18-39-19-24)16-22(17-30)26(35)34-10-6-9-23(34)20-40-27(36)31-25(29(37)38)15-21-7-4-3-5-8-21/h3-5,7-8,16,23-25,37-38H,6,9-15,18-20H2,1-2H3,(H,31,36)/t23-,25+/m1/s1
• InChIKey: SHQDPAKJLXWAJE-NOZRDPDXSA-N
• XLogP: 0.57
• TPSA: 138.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.47
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?

The IUPAC name of [(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid (CID 153277787) is [(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid.

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

The canonical SMILES for [(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid is CC(C)(C=C(C#N)C(=O)N1CCC[C@@H]1COC(=O)N[C@@H](Cc1ccccc1)B(O)O)N1CCN(C2COC2)CC1.

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

The InChIKey is SHQDPAKJLXWAJE-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H40BN5O6/c1-28(2,33-13-11-32(12-14-33)24-18-39-19-24)16-22(17-30)26(35)34-10-6-9-23(34)20-40-27(36)31-25(29(37)38)15-21-7-4-3-5-8-21/h3-5,7-8,16,23-25,37-38H,6,9-15,18-20H2,1-2H3,(H,31,36)/t23-,25+/m1/s1.

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

[(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid has a molecular weight of 553.47 g/mol, XLogP of 0.57, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 153277787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).