[(1R)-1-[[(2S)-1-(2-cyano-4,4-dimethylpent-2-enoyl)azepan-2-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid

C25H36BN3O5 — CID 153277629

IUPAC[(1R)-1-[[(2S)-1-(2-cyano-4,4-dimethylpent-2-enoyl)azepan-2-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)OC[C@@H]2CCCCCN2C(=O)C(C#N)=CC(C)(C)C)B(O)O)cc1
InChIInChI=1S/C25H36BN3O5/c1-18-9-11-19(12-10-18)14-22(26(32)33)28-24(31)34-17-21-8-6-5-7-13-29(21)23(30)20(16-27)15-25(2,3)4/h9-12,15,21-22,32-33H,5-8,13-14,17H2,1-4H3,(H,28,31)/t21-,22-/m0/s1
InChIKeyXSZSYPBHEPGSRH-VXKWHMMOSA-N
MW469.39 g/mol
LogP2.91
Rot. Bonds7

About [(1R)-1-[[(2S)-1-(2-cyano-4,4-dimethylpent-2-enoyl)azepan-2-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid

[(1R)-1-[[(2S)-1-(2-cyano-4,4-dimethylpent-2-enoyl)azepan-2-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid (PubChem CID 153277629) has the molecular formula C25H36BN3O5 and a molecular weight of 469.39 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-1-(2-cyano-4,4-dimethylpent-2-enoyl)azepan-2-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-1-(2-cyano-4,4-dimethylpent-2-enoyl)azepan-2-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
PubChem CID153277629
Molecular FormulaC25H36BN3O5
Molecular Weight469.39 g/mol
Exact Mass469.27
IUPAC Name[(1R)-1-[[(2S)-1-(2-cyano-4,4-dimethylpent-2-enoyl)azepan-2-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)OC[C@@H]2CCCCCN2C(=O)C(C#N)=CC(C)(C)C)B(O)O)cc1
InChIInChI=1S/C25H36BN3O5/c1-18-9-11-19(12-10-18)14-22(26(32)33)28-24(31)34-17-21-8-6-5-7-13-29(21)23(30)20(16-27)15-25(2,3)4/h9-12,15,21-22,32-33H,5-8,13-14,17H2,1-4H3,(H,28,31)/t21-,22-/m0/s1
InChIKeyXSZSYPBHEPGSRH-VXKWHMMOSA-N
XLogP2.91
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze [(1R)-1-[[(2S)-1-(2-cyano-4,4-dimethylpent-2-enoyl)azepan-2-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-[[(2R)-1-[2-cyano-4-(4-methoxycarbonylpiperazin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
CID 153277881
[(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
CID 153277840
[(1R)-1-[[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]ethyl]boronic acid
CID 153277788
[(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
[(1R)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]pyrrolidin-2-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
CID 153277787
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R)-1-[2-cyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enoyl]piperidin-2-yl]methoxycarbonylamino]ethyl]boronic acid
CID 153277670
[(1R)-1-[[(2R)-1-(2-cyanopropanoyl)piperidin-2-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid;(3R,4S)-3,4-difluoro-1-(2-methylbutan-2-yl)pyrrolidine
CID 160767450
[(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
[(1R)-1-[[(2S)-3-[[(2R)-1-(2-cyano-4-methylpent-2-enoyl)piperidin-2-yl]methoxy]-2-(2,2,2-trifluoroethylamino)propanoyl]amino]-2-phenylethyl]boronic acid
CID 154639177
[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
CID 151555117
[(1R)-1-[[7-[2-cyano-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-phenylethyl]boronic acid
CID 154639157
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2R,4S)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-4-fluoropyrrolidin-2-yl]methoxycarbonylamino]ethyl]boronic acid
CID 153277863

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-1-(2-cyano-4,4-dimethylpent-2-enoyl)azepan-2-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-1-(2-cyano-4,4-dimethylpent-2-enoyl)azepan-2-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid (CID 153277629) is [(1R)-1-[[(2S)-1-(2-cyano-4,4-dimethylpent-2-enoyl)azepan-2-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-1-(2-cyano-4,4-dimethylpent-2-enoyl)azepan-2-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-1-(2-cyano-4,4-dimethylpent-2-enoyl)azepan-2-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid is Cc1ccc(C[C@H](NC(=O)OC[C@@H]2CCCCCN2C(=O)C(C#N)=CC(C)(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-1-[[(2S)-1-(2-cyano-4,4-dimethylpent-2-enoyl)azepan-2-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid?
The InChIKey is XSZSYPBHEPGSRH-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H36BN3O5/c1-18-9-11-19(12-10-18)14-22(26(32)33)28-24(31)34-17-21-8-6-5-7-13-29(21)23(30)20(16-27)15-25(2,3)4/h9-12,15,21-22,32-33H,5-8,13-14,17H2,1-4H3,(H,28,31)/t21-,22-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-1-(2-cyano-4,4-dimethylpent-2-enoyl)azepan-2-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid?
[(1R)-1-[[(2S)-1-(2-cyano-4,4-dimethylpent-2-enoyl)azepan-2-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid has a molecular weight of 469.39 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-1-(2-cyano-4,4-dimethylpent-2-enoyl)azepan-2-yl]methoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid is sourced from PubChem (CID 153277629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).