[(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

C29H41BFN5O6 — CID 147332243

IUPAC[(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
SMILESCC(C)(C=C(C#N)C(=O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O)N1CCN(C2COC2)CC1
InChIInChI=1S/C29H41BFN5O6/c1-29(2,35-13-11-34(12-14-35)25-18-41-19-25)16-22(17-32)27(37)36-10-4-3-5-24(36)20-42-28(38)33-26(30(39)40)15-21-6-8-23(31)9-7-21/h6-9,16,24-26,39-40H,3-5,10-15,18-20H2,1-2H3,(H,33,38)/t24-,26+/m1/s1
InChIKeyDBWLZSYECSJPPU-RSXGOPAZSA-N
MW585.49 g/mol
LogP1.10
Rot. Bonds10

About [(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

[(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (PubChem CID 147332243) has the molecular formula C29H41BFN5O6 and a molecular weight of 585.49 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
PubChem CID147332243
Molecular FormulaC29H41BFN5O6
Molecular Weight585.49 g/mol
Exact Mass585.31
IUPAC Name[(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
SMILESCC(C)(C=C(C#N)C(=O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O)N1CCN(C2COC2)CC1
InChIInChI=1S/C29H41BFN5O6/c1-29(2,35-13-11-34(12-14-35)25-18-41-19-25)16-22(17-32)27(37)36-10-4-3-5-24(36)20-42-28(38)33-26(30(39)40)15-21-6-8-23(31)9-7-21/h6-9,16,24-26,39-40H,3-5,10-15,18-20H2,1-2H3,(H,33,38)/t24-,26+/m1/s1
InChIKeyDBWLZSYECSJPPU-RSXGOPAZSA-N
XLogP1.10
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.49
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (CID 147332243) is [(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is CC(C)(C=C(C#N)C(=O)N1CCCC[C@@H]1COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O)N1CCN(C2COC2)CC1.
What is the InChIKey of [(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
The InChIKey is DBWLZSYECSJPPU-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H41BFN5O6/c1-29(2,35-13-11-34(12-14-35)25-18-41-19-25)16-22(17-32)27(37)36-10-4-3-5-24(36)20-42-28(38)33-26(30(39)40)15-21-6-8-23(31)9-7-21/h6-9,16,24-26,39-40H,3-5,10-15,18-20H2,1-2H3,(H,33,38)/t24-,26+/m1/s1.
What are the key properties of [(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
[(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid has a molecular weight of 585.49 g/mol, XLogP of 1.10, 10 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-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is sourced from PubChem (CID 147332243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).