[(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid

C17H24BN5O6 — CID 168919865

IUPAC[(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid
SMILESCCC[C@H](NC(=O)/C(=C\C(=O)N1CCOCC1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C17H24BN5O6/c1-2-3-14(18(27)28)22-16(25)12(10-15(24)23-6-8-29-9-7-23)21-17(26)13-11-19-4-5-20-13/h4-5,10-11,14,27-28H,2-3,6-9H2,1H3,(H,21,26)(H,22,25)/b12-10+/t14-/m0/s1
InChIKeyTWKSOAGXSRITOQ-WONIAPNHSA-N
MW405.22 g/mol
LogP-1.75
Rot. Bonds8

About [(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid

[(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid (PubChem CID 168919865) has the molecular formula C17H24BN5O6 and a molecular weight of 405.22 g/mol. Its IUPAC name is [(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid
PubChem CID168919865
Molecular FormulaC17H24BN5O6
Molecular Weight405.22 g/mol
Exact Mass405.18
IUPAC Name[(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid
SMILESCCC[C@H](NC(=O)/C(=C\C(=O)N1CCOCC1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C17H24BN5O6/c1-2-3-14(18(27)28)22-16(25)12(10-15(24)23-6-8-29-9-7-23)21-17(26)13-11-19-4-5-20-13/h4-5,10-11,14,27-28H,2-3,6-9H2,1H3,(H,21,26)(H,22,25)/b12-10+/t14-/m0/s1
InChIKeyTWKSOAGXSRITOQ-WONIAPNHSA-N
XLogP-1.75
TPSA153.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 5-1.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid (CID 168919865) is [(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid is CCC[C@H](NC(=O)/C(=C\C(=O)N1CCOCC1)NC(=O)c1cnccn1)B(O)O.
What is the InChIKey of [(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid?
The InChIKey is TWKSOAGXSRITOQ-WONIAPNHSA-N. The full InChI is InChI=1S/C17H24BN5O6/c1-2-3-14(18(27)28)22-16(25)12(10-15(24)23-6-8-29-9-7-23)21-17(26)13-11-19-4-5-20-13/h4-5,10-11,14,27-28H,2-3,6-9H2,1H3,(H,21,26)(H,22,25)/b12-10+/t14-/m0/s1.
What are the key properties of [(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid?
[(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid has a molecular weight of 405.22 g/mol, XLogP of -1.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid is sourced from PubChem (CID 168919865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).