[(1R)-1-[[(3R)-1-(2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoyl)azepan-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

C28H42BFN4O6 — CID 174000677

About [(1R)-1-[[(3R)-1-(2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoyl)azepan-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

[(1R)-1-[[(3R)-1-(2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoyl)azepan-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (PubChem CID 174000677) has the molecular formula C28H42BFN4O6 and a molecular weight of 560.48 g/mol. Its IUPAC name is [(1R)-1-[[(3R)-1-(2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoyl)azepan-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(3R)-1-(2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoyl)azepan-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
• PubChem CID: 174000677
• Molecular Formula: C28H42BFN4O6
• Molecular Weight: 560.48 g/mol
• Exact Mass: 560.32
• IUPAC Name: [(1R)-1-[[(3R)-1-(2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoyl)azepan-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
• SMILES: CC(CC(C)(C)N1CCOCC1)C(C#N)C(=O)N1CCCC[C@@H](OC(=O)N[C@@H](Cc2ccc(F)cc2)B(O)O)C1
• InChI: InChI=1S/C28H42BFN4O6/c1-20(17-28(2,3)34-12-14-39-15-13-34)24(18-31)26(35)33-11-5-4-6-23(19-33)40-27(36)32-25(29(37)38)16-21-7-9-22(30)10-8-21/h7-10,20,23-25,37-38H,4-6,11-17,19H2,1-3H3,(H,32,36)/t20?,23-,24?,25+/m1/s1
• InChIKey: BSPPLNWCPDJCKL-QKFBSRPYSA-N
• XLogP: 2.13
• TPSA: 135.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(3R)-1-(2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoyl)azepan-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

The IUPAC name of [(1R)-1-[[(3R)-1-(2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoyl)azepan-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (CID 174000677) is [(1R)-1-[[(3R)-1-(2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoyl)azepan-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(3R)-1-(2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoyl)azepan-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(3R)-1-(2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoyl)azepan-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is CC(CC(C)(C)N1CCOCC1)C(C#N)C(=O)N1CCCC[C@@H](OC(=O)N[C@@H](Cc2ccc(F)cc2)B(O)O)C1.

What is the InChIKey of [(1R)-1-[[(3R)-1-(2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoyl)azepan-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

The InChIKey is BSPPLNWCPDJCKL-QKFBSRPYSA-N. The full InChI is InChI=1S/C28H42BFN4O6/c1-20(17-28(2,3)34-12-14-39-15-13-34)24(18-31)26(35)33-11-5-4-6-23(19-33)40-27(36)32-25(29(37)38)16-21-7-9-22(30)10-8-21/h7-10,20,23-25,37-38H,4-6,11-17,19H2,1-3H3,(H,32,36)/t20?,23-,24?,25+/m1/s1.

What are the key properties of [(1R)-1-[[(3R)-1-(2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoyl)azepan-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

[(1R)-1-[[(3R)-1-(2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoyl)azepan-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid has a molecular weight of 560.48 g/mol, XLogP of 2.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(3R)-1-(2-cyano-3,5-dimethyl-5-morpholin-4-ylhexanoyl)azepan-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is sourced from PubChem (CID 174000677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).