[(1R)-1-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid

C32H33BCl2N4O5 — CID 154639134

IUPAC[(1R)-1-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid
SMILESCC(C)C=C(C#N)C(=O)N(C)c1cccc(C[C@H](NC(=O)c2cc(Cl)ccc2Cl)C(=O)N[C@@H](Cc2ccccc2)B(O)O)c1
InChIInChI=1S/C32H33BCl2N4O5/c1-20(2)14-23(19-36)32(42)39(3)25-11-7-10-22(15-25)16-28(37-30(40)26-18-24(34)12-13-27(26)35)31(41)38-29(33(43)44)17-21-8-5-4-6-9-21/h4-15,18,20,28-29,43-44H,16-17H2,1-3H3,(H,37,40)(H,38,41)/t28-,29-/m0/s1
InChIKeyBRSONVGRHGTVPJ-VMPREFPWSA-N
MW635.36 g/mol
LogP4.14
Rot. Bonds12

About [(1R)-1-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid

[(1R)-1-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid (PubChem CID 154639134) has the molecular formula C32H33BCl2N4O5 and a molecular weight of 635.36 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid
PubChem CID154639134
Molecular FormulaC32H33BCl2N4O5
Molecular Weight635.36 g/mol
Exact Mass634.19
IUPAC Name[(1R)-1-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid
SMILESCC(C)C=C(C#N)C(=O)N(C)c1cccc(C[C@H](NC(=O)c2cc(Cl)ccc2Cl)C(=O)N[C@@H](Cc2ccccc2)B(O)O)c1
InChIInChI=1S/C32H33BCl2N4O5/c1-20(2)14-23(19-36)32(42)39(3)25-11-7-10-22(15-25)16-28(37-30(40)26-18-24(34)12-13-27(26)35)31(41)38-29(33(43)44)17-21-8-5-4-6-9-21/h4-15,18,20,28-29,43-44H,16-17H2,1-3H3,(H,37,40)(H,38,41)/t28-,29-/m0/s1
InChIKeyBRSONVGRHGTVPJ-VMPREFPWSA-N
XLogP4.14
TPSA142.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.36
LogP ≤ 54.14
H-Bond Donors ≤ 54
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'}

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Related Compounds

[(1R)-1-[[(2S)-3-[3-[[(E)-2-cyano-4-methylpent-2-enoyl]-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid
CID 142596432
[(1R)-1-[[(2S)-2-acetamido-6-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid
CID 142596160
[(1R)-1-[[(2S)-2-[(2,5-dichlorobenzoyl)amino]-3-(3,5-dimethoxyphenyl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 127029686
[(1R)-1-[[6-[(2-cyano-4-methylpent-2-enoyl)amino]-2-[[(2S,3R)-3-hydroxy-2-(2-methylpropanoylamino)butyl]amino]hexanoyl]amino]-2-phenylethyl]boronic acid
CID 175051773
[(1R)-3-methyl-1-[[(2S)-2-(naphthalene-1-carbonylamino)-3-phenylpropanoyl]amino]butyl]boronic acid
CID 102483235
5-chloro-N-[(2S)-1-[[(2S)-1-(3,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-hydroxybenzamide
CID 162650060
5-chloro-N-[(2R)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]-2-hydroxybenzamide
CID 46863371
N-[(2S,3R)-2-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 118608106
N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide
CID 42725029
N-[(2S)-1-[[(2R)-2-amino-3-phenylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]-2,4-dichlorobenzamide
CID 44572425
[(1R)-1-[[(2R)-2-(3-chlorophenyl)-4-oxo-4-phenylbutanoyl]amino]-2-(3-ethylphenyl)ethyl]boronic acid
CID 71617581
N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide
CID 42725023

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid (CID 154639134) is [(1R)-1-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid is CC(C)C=C(C#N)C(=O)N(C)c1cccc(C[C@H](NC(=O)c2cc(Cl)ccc2Cl)C(=O)N[C@@H](Cc2ccccc2)B(O)O)c1.
What is the InChIKey of [(1R)-1-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid?
The InChIKey is BRSONVGRHGTVPJ-VMPREFPWSA-N. The full InChI is InChI=1S/C32H33BCl2N4O5/c1-20(2)14-23(19-36)32(42)39(3)25-11-7-10-22(15-25)16-28(37-30(40)26-18-24(34)12-13-27(26)35)31(41)38-29(33(43)44)17-21-8-5-4-6-9-21/h4-15,18,20,28-29,43-44H,16-17H2,1-3H3,(H,37,40)(H,38,41)/t28-,29-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid?
[(1R)-1-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 635.36 g/mol, XLogP of 4.14, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-2-[(2,5-dichlorobenzoyl)amino]propanoyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 154639134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).