[1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid

C26H32BN3O6 — CID 174106232

IUPAC[1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
SMILESCOCC(C)(C)NC(=O)C(C#N)=Cc1cccc(OCCC(=O)NC(Cc2ccccc2)B(O)O)c1
InChIInChI=1S/C26H32BN3O6/c1-26(2,18-35-3)30-25(32)21(17-28)14-20-10-7-11-22(15-20)36-13-12-24(31)29-23(27(33)34)16-19-8-5-4-6-9-19/h4-11,14-15,23,33-34H,12-13,16,18H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyGJGITLJQIXGWEI-UHFFFAOYSA-N
MW493.37 g/mol
LogP1.64
Rot. Bonds13

About [1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid

[1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid (PubChem CID 174106232) has the molecular formula C26H32BN3O6 and a molecular weight of 493.37 g/mol. Its IUPAC name is [1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
PubChem CID174106232
Molecular FormulaC26H32BN3O6
Molecular Weight493.37 g/mol
Exact Mass493.24
IUPAC Name[1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
SMILESCOCC(C)(C)NC(=O)C(C#N)=Cc1cccc(OCCC(=O)NC(Cc2ccccc2)B(O)O)c1
InChIInChI=1S/C26H32BN3O6/c1-26(2,18-35-3)30-25(32)21(17-28)14-20-10-7-11-22(15-20)36-13-12-24(31)29-23(27(33)34)16-19-8-5-4-6-9-19/h4-11,14-15,23,33-34H,12-13,16,18H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyGJGITLJQIXGWEI-UHFFFAOYSA-N
XLogP1.64
TPSA140.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 51.64
H-Bond Donors ≤ 54
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'}

Analyze [1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

[1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106029
[1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106214
[1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106148
[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid
CID 174135595
[1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid
CID 174105994
3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid
CID 76877981
(E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 6087867
2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile
CID 76888719
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 76877956
2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 2623270
[1-[3-[3-(2-cyano-2-pyrazin-2-ylethenyl)phenyl]propanoylamino]-2-phenylethyl]boronic acid
CID 175503896

Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid (CID 174106232) is [1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid is COCC(C)(C)NC(=O)C(C#N)=Cc1cccc(OCCC(=O)NC(Cc2ccccc2)B(O)O)c1.
What is the InChIKey of [1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid?
The InChIKey is GJGITLJQIXGWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BN3O6/c1-26(2,18-35-3)30-25(32)21(17-28)14-20-10-7-11-22(15-20)36-13-12-24(31)29-23(27(33)34)16-19-8-5-4-6-9-19/h4-11,14-15,23,33-34H,12-13,16,18H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of [1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid?
[1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid has a molecular weight of 493.37 g/mol, XLogP of 1.64, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174106232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).