[(1R)-1-[[(3S)-1-[2-cyano-5-(3,3-dimethylpyrrolidin-1-yl)-5-methylhexanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

About [(1R)-1-[[(3S)-1-[2-cyano-5-(3,3-dimethylpyrrolidin-1-yl)-5-methylhexanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

[(1R)-1-[[(3S)-1-[2-cyano-5-(3,3-dimethylpyrrolidin-1-yl)-5-methylhexanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (PubChem CID 142596652) has the molecular formula C28H42BFN4O5 and a molecular weight of 544.48 g/mol. Its IUPAC name is [(1R)-1-[[(3S)-1-[2-cyano-5-(3,3-dimethylpyrrolidin-1-yl)-5-methylhexanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.

Molecular Properties

Compound Name	[(1R)-1-[[(3S)-1-[2-cyano-5-(3,3-dimethylpyrrolidin-1-yl)-5-methylhexanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
PubChem CID	142596652
Molecular Formula	C28H42BFN4O5
Molecular Weight	544.48 g/mol
Exact Mass	544.32
IUPAC Name	[(1R)-1-[[(3S)-1-[2-cyano-5-(3,3-dimethylpyrrolidin-1-yl)-5-methylhexanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
SMILES	CC1(C)CCN(C(C)(C)CCC(C#N)C(=O)N2CCC[C@H](OC(=O)N[C@@H](Cc3ccc(F)cc3)B(O)O)C2)C1
InChI	InChI=1S/C28H42BFN4O5/c1-27(2)13-15-34(19-27)28(3,4)12-11-21(17-31)25(35)33-14-5-6-23(18-33)39-26(36)32-24(29(37)38)16-20-7-9-22(30)10-8-20/h7-10,21,23-24,37-38H,5-6,11-16,18-19H2,1-4H3,(H,32,36)/t21?,23-,24-/m0/s1
InChIKey	VWEYIEXDYJKKDX-BCXZNTRWSA-N
XLogP	2.90
TPSA	126.13 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(3S)-1-[2-cyano-5-(3,3-dimethylpyrrolidin-1-yl)-5-methylhexanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

The IUPAC name of [(1R)-1-[[(3S)-1-[2-cyano-5-(3,3-dimethylpyrrolidin-1-yl)-5-methylhexanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (CID 142596652) is [(1R)-1-[[(3S)-1-[2-cyano-5-(3,3-dimethylpyrrolidin-1-yl)-5-methylhexanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[(3S)-1-[2-cyano-5-(3,3-dimethylpyrrolidin-1-yl)-5-methylhexanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

The canonical SMILES for [(1R)-1-[[(3S)-1-[2-cyano-5-(3,3-dimethylpyrrolidin-1-yl)-5-methylhexanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is CC1(C)CCN(C(C)(C)CCC(C#N)C(=O)N2CCC[C@H](OC(=O)N[C@@H](Cc3ccc(F)cc3)B(O)O)C2)C1.

What is the InChIKey of [(1R)-1-[[(3S)-1-[2-cyano-5-(3,3-dimethylpyrrolidin-1-yl)-5-methylhexanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

The InChIKey is VWEYIEXDYJKKDX-BCXZNTRWSA-N. The full InChI is InChI=1S/C28H42BFN4O5/c1-27(2)13-15-34(19-27)28(3,4)12-11-21(17-31)25(35)33-14-5-6-23(18-33)39-26(36)32-24(29(37)38)16-20-7-9-22(30)10-8-20/h7-10,21,23-24,37-38H,5-6,11-16,18-19H2,1-4H3,(H,32,36)/t21?,23-,24-/m0/s1.

What are the key properties of [(1R)-1-[[(3S)-1-[2-cyano-5-(3,3-dimethylpyrrolidin-1-yl)-5-methylhexanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?

[(1R)-1-[[(3S)-1-[2-cyano-5-(3,3-dimethylpyrrolidin-1-yl)-5-methylhexanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid has a molecular weight of 544.48 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(3S)-1-[2-cyano-5-(3,3-dimethylpyrrolidin-1-yl)-5-methylhexanoyl]piperidin-3-yl]oxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is sourced from PubChem (CID 142596652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).