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

C26H36BFN4O5 — CID 147068311

IUPAC[(1R)-1-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
SMILESCC(C)(C=C(C#N)C(=O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1ccccc1)B(O)O)N1CC[C@@H](F)C1
InChIInChI=1S/C26H36BFN4O5/c1-26(2,31-13-11-21(28)17-31)15-20(16-29)24(33)32-12-7-6-10-22(32)18-37-25(34)30-23(27(35)36)14-19-8-4-3-5-9-19/h3-5,8-9,15,21-23,35-36H,6-7,10-14,17-18H2,1-2H3,(H,30,34)/t21-,22-,23+/m1/s1
InChIKeyBENVUQHYJODFJK-ZLNRFVROSA-N
MW514.41 g/mol
LogP1.99
Rot. Bonds9

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

[(1R)-1-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid (PubChem CID 147068311) has the molecular formula C26H36BFN4O5 and a molecular weight of 514.41 g/mol. Its IUPAC name is [(1R)-1-[[(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[(1R)-1-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
PubChem CID147068311
Molecular FormulaC26H36BFN4O5
Molecular Weight514.41 g/mol
Exact Mass514.28
IUPAC Name[(1R)-1-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
SMILESCC(C)(C=C(C#N)C(=O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1ccccc1)B(O)O)N1CC[C@@H](F)C1
InChIInChI=1S/C26H36BFN4O5/c1-26(2,31-13-11-21(28)17-31)15-20(16-29)24(33)32-12-7-6-10-22(32)18-37-25(34)30-23(27(35)36)14-19-8-4-3-5-9-19/h3-5,8-9,15,21-23,35-36H,6-7,10-14,17-18H2,1-2H3,(H,30,34)/t21-,22-,23+/m1/s1
InChIKeyBENVUQHYJODFJK-ZLNRFVROSA-N
XLogP1.99
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(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 [(1R)-1-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid (CID 147068311) is [(1R)-1-[[(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 [(1R)-1-[[(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 [(1R)-1-[[(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](Cc1ccccc1)B(O)O)N1CC[C@@H](F)C1.
What is the InChIKey of [(1R)-1-[[(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 BENVUQHYJODFJK-ZLNRFVROSA-N. The full InChI is InChI=1S/C26H36BFN4O5/c1-26(2,31-13-11-21(28)17-31)15-20(16-29)24(33)32-12-7-6-10-22(32)18-37-25(34)30-23(27(35)36)14-19-8-4-3-5-9-19/h3-5,8-9,15,21-23,35-36H,6-7,10-14,17-18H2,1-2H3,(H,30,34)/t21-,22-,23+/m1/s1.
What are the key properties of [(1R)-1-[[(2R)-1-[2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid?
[(1R)-1-[[(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 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(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 147068311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).