[(2R)-2-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid

C26H36BFN4O5 — CID 175396731

About [(2R)-2-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid

[(2R)-2-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 175396731) has the molecular formula C26H36BFN4O5 and a molecular weight of 514.41 g/mol. Its IUPAC name is [(2R)-2-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid.

Molecular Properties

• Compound Name: [(2R)-2-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
• PubChem CID: 175396731
• Molecular Formula: C26H36BFN4O5
• Molecular Weight: 514.41 g/mol
• Exact Mass: 514.28
• IUPAC Name: [(2R)-2-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
• SMILES: CC(C)(C=C(C#N)C(=O)N1CCCC[C@@H]1COC(=O)N[C@H](CB(O)O)c1ccccc1)N1CC[C@@H](F)C1
• InChI: InChI=1S/C26H36BFN4O5/c1-26(2,31-13-11-21(28)17-31)14-20(16-29)24(33)32-12-7-6-10-22(32)18-37-25(34)30-23(15-27(35)36)19-8-4-3-5-9-19/h3-5,8-9,14,21-23,35-36H,6-7,10-13,15,17-18H2,1-2H3,(H,30,34)/t21-,22-,23-/m1/s1
• InChIKey: XJHWYSSFEGGGCE-DNVJHFABSA-N
• XLogP: 2.58
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 [(2R)-2-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?

The IUPAC name of [(2R)-2-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid (CID 175396731) is [(2R)-2-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid.

What is the SMILES notation for [(2R)-2-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?

The canonical SMILES for [(2R)-2-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid is CC(C)(C=C(C#N)C(=O)N1CCCC[C@@H]1COC(=O)N[C@H](CB(O)O)c1ccccc1)N1CC[C@@H](F)C1.

What is the InChIKey of [(2R)-2-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?

The InChIKey is XJHWYSSFEGGGCE-DNVJHFABSA-N. The full InChI is InChI=1S/C26H36BFN4O5/c1-26(2,31-13-11-21(28)17-31)14-20(16-29)24(33)32-12-7-6-10-22(32)18-37-25(34)30-23(15-27(35)36)19-8-4-3-5-9-19/h3-5,8-9,14,21-23,35-36H,6-7,10-13,15,17-18H2,1-2H3,(H,30,34)/t21-,22-,23-/m1/s1.

What are the key properties of [(2R)-2-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?

[(2R)-2-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid has a molecular weight of 514.41 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 175396731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).