[(1R)-1-[[(2R)-1-[2-cyano-4-(4-methoxycarbonylpiperazin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid

C28H40BN5O7 — CID 153277881

About [(1R)-1-[[(2R)-1-[2-cyano-4-(4-methoxycarbonylpiperazin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid

[(1R)-1-[[(2R)-1-[2-cyano-4-(4-methoxycarbonylpiperazin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 153277881) has the molecular formula C28H40BN5O7 and a molecular weight of 569.47 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-1-[2-cyano-4-(4-methoxycarbonylpiperazin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2R)-1-[2-cyano-4-(4-methoxycarbonylpiperazin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
• PubChem CID: 153277881
• Molecular Formula: C28H40BN5O7
• Molecular Weight: 569.47 g/mol
• Exact Mass: 569.30
• IUPAC Name: [(1R)-1-[[(2R)-1-[2-cyano-4-(4-methoxycarbonylpiperazin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
• SMILES: COC(=O)N1CCN(C(C)(C)C=C(C#N)C(=O)N2CCCC[C@@H]2COC(=O)N[C@@H](Cc2ccccc2)B(O)O)CC1
• InChI: InChI=1S/C28H40BN5O7/c1-28(2,33-15-13-32(14-16-33)27(37)40-3)18-22(19-30)25(35)34-12-8-7-11-23(34)20-41-26(36)31-24(29(38)39)17-21-9-5-4-6-10-21/h4-6,9-10,18,23-24,38-39H,7-8,11-17,20H2,1-3H3,(H,31,36)/t23-,24+/m1/s1
• InChIKey: PPYLUGUXUZGWDC-RPWUZVMVSA-N
• XLogP: 1.33
• TPSA: 155.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.47
LogP ≤ 5	1.33
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-(4-methoxycarbonylpiperazin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?

The IUPAC name of [(1R)-1-[[(2R)-1-[2-cyano-4-(4-methoxycarbonylpiperazin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid (CID 153277881) is [(1R)-1-[[(2R)-1-[2-cyano-4-(4-methoxycarbonylpiperazin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(2R)-1-[2-cyano-4-(4-methoxycarbonylpiperazin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(2R)-1-[2-cyano-4-(4-methoxycarbonylpiperazin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid is COC(=O)N1CCN(C(C)(C)C=C(C#N)C(=O)N2CCCC[C@@H]2COC(=O)N[C@@H](Cc2ccccc2)B(O)O)CC1.

What is the InChIKey of [(1R)-1-[[(2R)-1-[2-cyano-4-(4-methoxycarbonylpiperazin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?

The InChIKey is PPYLUGUXUZGWDC-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H40BN5O7/c1-28(2,33-15-13-32(14-16-33)27(37)40-3)18-22(19-30)25(35)34-12-8-7-11-23(34)20-41-26(36)31-24(29(38)39)17-21-9-5-4-6-10-21/h4-6,9-10,18,23-24,38-39H,7-8,11-17,20H2,1-3H3,(H,31,36)/t23-,24+/m1/s1.

What are the key properties of [(1R)-1-[[(2R)-1-[2-cyano-4-(4-methoxycarbonylpiperazin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?

[(1R)-1-[[(2R)-1-[2-cyano-4-(4-methoxycarbonylpiperazin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid has a molecular weight of 569.47 g/mol, XLogP of 1.33, 9 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-(4-methoxycarbonylpiperazin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 153277881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).