[4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]boronic acid

C28H37BN2O7S — CID 70292469

IUPAC[4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]boronic acid
SMILESCc1cc(B(O)O)cc(C)c1/C=C/CC(=O)Nc1ccc(S(=O)(=O)C2CC2)c(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H37BN2O7S/c1-18-14-21(29(34)35)15-19(2)24(18)8-7-9-26(32)30-22-10-13-25(39(36,37)23-11-12-23)20(16-22)17-31(6)27(33)38-28(3,4)5/h7-8,10,13-16,23,34-35H,9,11-12,17H2,1-6H3,(H,30,32)/b8-7+
InChIKeyGOPYSIFIMMZCKA-BQYQJAHWSA-N
MW556.49 g/mol
LogP3.33
Rot. Bonds9

About [4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]boronic acid

[4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]boronic acid (PubChem CID 70292469) has the molecular formula C28H37BN2O7S and a molecular weight of 556.49 g/mol. Its IUPAC name is [4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]boronic acid
PubChem CID70292469
Molecular FormulaC28H37BN2O7S
Molecular Weight556.49 g/mol
Exact Mass556.24
IUPAC Name[4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]boronic acid
SMILESCc1cc(B(O)O)cc(C)c1/C=C/CC(=O)Nc1ccc(S(=O)(=O)C2CC2)c(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H37BN2O7S/c1-18-14-21(29(34)35)15-19(2)24(18)8-7-9-26(32)30-22-10-13-25(39(36,37)23-11-12-23)20(16-22)17-31(6)27(33)38-28(3,4)5/h7-8,10,13-16,23,34-35H,9,11-12,17H2,1-6H3,(H,30,32)/b8-7+
InChIKeyGOPYSIFIMMZCKA-BQYQJAHWSA-N
XLogP3.33
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.49
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]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

[3-chloro-4-[(2R)-1-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]boronic acid
CID 59315292
[4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid
CID 59315037
[3-ethyl-4-[2-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-propan-2-ylsulfinylphenyl]carbamoyloxy]ethyl]phenyl]boronic acid
CID 70813745
2-trimethylsilylethyl N-[[5-[3-(3-bromophenyl)propanoylamino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate
CID 140712373
2-trimethylsilylethyl N-[[5-[[2-[(3-bromophenyl)methoxy]acetyl]amino]-2-cyclopropylsulfonylphenyl]methyl]-N-methylcarbamate
CID 140712417
2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 59315480
3-(5-bromo-2-cyclopropylphenyl)-N-[4-cyclopropylsulfonyl-3-[(dimethylamino)methyl]phenyl]propanamide
CID 121298435
tert-butyl N-[[5-[2-(4-bromophenyl)ethoxycarbonylamino]-2-methylsulfinylphenyl]methyl]-N-methylcarbamate
CID 143499448
tert-butyl N-[[2-[bis(benzenesulfonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 25180911
tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane
CID 143884589
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
tert-butyl N-methyl-N-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]carbamate
CID 10548997

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]boronic acid?
The IUPAC name of [4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]boronic acid (CID 70292469) is [4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]boronic acid.
What is the SMILES notation for [4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]boronic acid?
The canonical SMILES for [4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]boronic acid is Cc1cc(B(O)O)cc(C)c1/C=C/CC(=O)Nc1ccc(S(=O)(=O)C2CC2)c(CN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of [4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]boronic acid?
The InChIKey is GOPYSIFIMMZCKA-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H37BN2O7S/c1-18-14-21(29(34)35)15-19(2)24(18)8-7-9-26(32)30-22-10-13-25(39(36,37)23-11-12-23)20(16-22)17-31(6)27(33)38-28(3,4)5/h7-8,10,13-16,23,34-35H,9,11-12,17H2,1-6H3,(H,30,32)/b8-7+.
What are the key properties of [4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]boronic acid?
[4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]boronic acid has a molecular weight of 556.49 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4-[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]-4-oxobut-1-enyl]-3,5-dimethylphenyl]boronic acid is sourced from PubChem (CID 70292469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).