[(6S)-7-oxo-7-(3-phenylanilino)-6-(1,3-thiazole-5-carbonylamino)heptyl]boronic acid

C23H26BN3O4S — CID 42637372

IUPAC[(6S)-7-oxo-7-(3-phenylanilino)-6-(1,3-thiazole-5-carbonylamino)heptyl]boronic acid
SMILESO=C(N[C@@H](CCCCCB(O)O)C(=O)Nc1cccc(-c2ccccc2)c1)c1cncs1
InChIInChI=1S/C23H26BN3O4S/c28-22(26-19-11-7-10-18(14-19)17-8-3-1-4-9-17)20(12-5-2-6-13-24(30)31)27-23(29)21-15-25-16-32-21/h1,3-4,7-11,14-16,20,30-31H,2,5-6,12-13H2,(H,26,28)(H,27,29)/t20-/m0/s1
InChIKeyKWEAONYBPFXGPU-FQEVSTJZSA-N
MW451.36 g/mol
LogP3.58
Rot. Bonds11

About [(6S)-7-oxo-7-(3-phenylanilino)-6-(1,3-thiazole-5-carbonylamino)heptyl]boronic acid

[(6S)-7-oxo-7-(3-phenylanilino)-6-(1,3-thiazole-5-carbonylamino)heptyl]boronic acid (PubChem CID 42637372) has the molecular formula C23H26BN3O4S and a molecular weight of 451.36 g/mol. Its IUPAC name is [(6S)-7-oxo-7-(3-phenylanilino)-6-(1,3-thiazole-5-carbonylamino)heptyl]boronic acid.

Molecular Properties

Compound Name[(6S)-7-oxo-7-(3-phenylanilino)-6-(1,3-thiazole-5-carbonylamino)heptyl]boronic acid
PubChem CID42637372
Molecular FormulaC23H26BN3O4S
Molecular Weight451.36 g/mol
Exact Mass451.17
IUPAC Name[(6S)-7-oxo-7-(3-phenylanilino)-6-(1,3-thiazole-5-carbonylamino)heptyl]boronic acid
SMILESO=C(N[C@@H](CCCCCB(O)O)C(=O)Nc1cccc(-c2ccccc2)c1)c1cncs1
InChIInChI=1S/C23H26BN3O4S/c28-22(26-19-11-7-10-18(14-19)17-8-3-1-4-9-17)20(12-5-2-6-13-24(30)31)27-23(29)21-15-25-16-32-21/h1,3-4,7-11,14-16,20,30-31H,2,5-6,12-13H2,(H,26,28)(H,27,29)/t20-/m0/s1
InChIKeyKWEAONYBPFXGPU-FQEVSTJZSA-N
XLogP3.58
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6S)-7-oxo-7-(3-phenylanilino)-6-(1,3-thiazole-5-carbonylamino)heptyl]boronic acid?
The IUPAC name of [(6S)-7-oxo-7-(3-phenylanilino)-6-(1,3-thiazole-5-carbonylamino)heptyl]boronic acid (CID 42637372) is [(6S)-7-oxo-7-(3-phenylanilino)-6-(1,3-thiazole-5-carbonylamino)heptyl]boronic acid.
What is the SMILES notation for [(6S)-7-oxo-7-(3-phenylanilino)-6-(1,3-thiazole-5-carbonylamino)heptyl]boronic acid?
The canonical SMILES for [(6S)-7-oxo-7-(3-phenylanilino)-6-(1,3-thiazole-5-carbonylamino)heptyl]boronic acid is O=C(N[C@@H](CCCCCB(O)O)C(=O)Nc1cccc(-c2ccccc2)c1)c1cncs1.
What is the InChIKey of [(6S)-7-oxo-7-(3-phenylanilino)-6-(1,3-thiazole-5-carbonylamino)heptyl]boronic acid?
The InChIKey is KWEAONYBPFXGPU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26BN3O4S/c28-22(26-19-11-7-10-18(14-19)17-8-3-1-4-9-17)20(12-5-2-6-13-24(30)31)27-23(29)21-15-25-16-32-21/h1,3-4,7-11,14-16,20,30-31H,2,5-6,12-13H2,(H,26,28)(H,27,29)/t20-/m0/s1.
What are the key properties of [(6S)-7-oxo-7-(3-phenylanilino)-6-(1,3-thiazole-5-carbonylamino)heptyl]boronic acid?
[(6S)-7-oxo-7-(3-phenylanilino)-6-(1,3-thiazole-5-carbonylamino)heptyl]boronic acid has a molecular weight of 451.36 g/mol, XLogP of 3.58, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-7-oxo-7-(3-phenylanilino)-6-(1,3-thiazole-5-carbonylamino)heptyl]boronic acid is sourced from PubChem (CID 42637372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).