[(1R)-1-[[2-formyl-3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propyl]amino]-4-phenylbutyl]boronic acid

C22H26BN5O5 — CID 174072765

IUPAC[(1R)-1-[[2-formyl-3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propyl]amino]-4-phenylbutyl]boronic acid
SMILESO=CC(CN[C@@H](CCCc1ccccc1)B(O)O)(Cc1ncco1)NC(=O)c1cnccn1
InChIInChI=1S/C22H26BN5O5/c29-16-22(13-20-26-11-12-33-20,28-21(30)18-14-24-9-10-25-18)15-27-19(23(31)32)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,14,16,19,27,31-32H,4,7-8,13,15H2,(H,28,30)/t19-,22?/m0/s1
InChIKeyQVZRDZWRMQHBQO-YDNXMHBPSA-N
MW451.29 g/mol
LogP0.37
Rot. Bonds13

About [(1R)-1-[[2-formyl-3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propyl]amino]-4-phenylbutyl]boronic acid

[(1R)-1-[[2-formyl-3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propyl]amino]-4-phenylbutyl]boronic acid (PubChem CID 174072765) has the molecular formula C22H26BN5O5 and a molecular weight of 451.29 g/mol. Its IUPAC name is [(1R)-1-[[2-formyl-3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propyl]amino]-4-phenylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-formyl-3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propyl]amino]-4-phenylbutyl]boronic acid
PubChem CID174072765
Molecular FormulaC22H26BN5O5
Molecular Weight451.29 g/mol
Exact Mass451.20
IUPAC Name[(1R)-1-[[2-formyl-3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propyl]amino]-4-phenylbutyl]boronic acid
SMILESO=CC(CN[C@@H](CCCc1ccccc1)B(O)O)(Cc1ncco1)NC(=O)c1cnccn1
InChIInChI=1S/C22H26BN5O5/c29-16-22(13-20-26-11-12-33-20,28-21(30)18-14-24-9-10-25-18)15-27-19(23(31)32)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,14,16,19,27,31-32H,4,7-8,13,15H2,(H,28,30)/t19-,22?/m0/s1
InChIKeyQVZRDZWRMQHBQO-YDNXMHBPSA-N
XLogP0.37
TPSA150.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-formyl-3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propyl]amino]-4-phenylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-formyl-3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propyl]amino]-4-phenylbutyl]boronic acid (CID 174072765) is [(1R)-1-[[2-formyl-3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propyl]amino]-4-phenylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-formyl-3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propyl]amino]-4-phenylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-formyl-3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propyl]amino]-4-phenylbutyl]boronic acid is O=CC(CN[C@@H](CCCc1ccccc1)B(O)O)(Cc1ncco1)NC(=O)c1cnccn1.
What is the InChIKey of [(1R)-1-[[2-formyl-3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propyl]amino]-4-phenylbutyl]boronic acid?
The InChIKey is QVZRDZWRMQHBQO-YDNXMHBPSA-N. The full InChI is InChI=1S/C22H26BN5O5/c29-16-22(13-20-26-11-12-33-20,28-21(30)18-14-24-9-10-25-18)15-27-19(23(31)32)8-4-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,14,16,19,27,31-32H,4,7-8,13,15H2,(H,28,30)/t19-,22?/m0/s1.
What are the key properties of [(1R)-1-[[2-formyl-3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propyl]amino]-4-phenylbutyl]boronic acid?
[(1R)-1-[[2-formyl-3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propyl]amino]-4-phenylbutyl]boronic acid has a molecular weight of 451.29 g/mol, XLogP of 0.37, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-formyl-3-(1,3-oxazol-2-yl)-2-(pyrazine-2-carbonylamino)propyl]amino]-4-phenylbutyl]boronic acid is sourced from PubChem (CID 174072765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).