[[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid

C14H20BN5O6 — CID 168919748

IUPAC[[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid
SMILESO=C(N[C@H](CC(=O)N1CCOCC1)C(=O)NCB(O)O)c1cnccn1
InChIInChI=1S/C14H20BN5O6/c21-12(20-3-5-26-6-4-20)7-10(13(22)18-9-15(24)25)19-14(23)11-8-16-1-2-17-11/h1-2,8,10,24-25H,3-7,9H2,(H,18,22)(H,19,23)/t10-/m1/s1
InChIKeyALEGEGKIXVJFLH-SNVBAGLBSA-N
MW365.16 g/mol
LogP-3.05
Rot. Bonds7

About [[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid

[[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid (PubChem CID 168919748) has the molecular formula C14H20BN5O6 and a molecular weight of 365.16 g/mol. Its IUPAC name is [[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid.

Molecular Properties

Compound Name[[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid
PubChem CID168919748
Molecular FormulaC14H20BN5O6
Molecular Weight365.16 g/mol
Exact Mass365.15
IUPAC Name[[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid
SMILESO=C(N[C@H](CC(=O)N1CCOCC1)C(=O)NCB(O)O)c1cnccn1
InChIInChI=1S/C14H20BN5O6/c21-12(20-3-5-26-6-4-20)7-10(13(22)18-9-15(24)25)19-14(23)11-8-16-1-2-17-11/h1-2,8,10,24-25H,3-7,9H2,(H,18,22)(H,19,23)/t10-/m1/s1
InChIKeyALEGEGKIXVJFLH-SNVBAGLBSA-N
XLogP-3.05
TPSA153.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.16
LogP ≤ 5-3.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid with MolForge

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Related Compounds

N-[1-[[(3R)-2-hydroxyoxaborolan-3-yl]amino]-4-morpholin-4-yl-1,4-dioxobutan-2-yl]pyrazine-2-carboxamide
CID 174051837
N-(2-morpholin-4-yl-2-oxoethyl)pyrazine-2-carboxamide
CID 110741937
N-[3-hydroxy-1-(morpholin-4-ylamino)-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 4190492
[1-[[4-oxo-4-(4-propanoylpiperazin-1-yl)-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
CID 174052023
[1-[[4-(4-ethylpiperazin-1-yl)-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]boronic acid
CID 174052136
(2S)-2-(pyrazine-2-carbonylamino)butanedioic acid
CID 112733139
[(1R)-1-[[(E)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)but-2-enoyl]amino]butyl]boronic acid
CID 168919865
N-[1,4-dioxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide
CID 174052175
N-[(2S)-1-morpholin-4-yl-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 96515929
N-[[1-(morpholin-4-ylmethyl)cyclopropyl]methyl]pyrazine-2-carboxamide
CID 91957397
1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid
CID 168920116
N-[(2R)-1-[[(1R)-1-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4-phenylbutyl]amino]-1,4-dioxo-4-piperidin-1-ylbutan-2-yl]pyrazine-2-carboxamide
CID 174078817

Frequently Asked Questions

What is the IUPAC name of [[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid?
The IUPAC name of [[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid (CID 168919748) is [[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid.
What is the SMILES notation for [[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid?
The canonical SMILES for [[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid is O=C(N[C@H](CC(=O)N1CCOCC1)C(=O)NCB(O)O)c1cnccn1.
What is the InChIKey of [[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid?
The InChIKey is ALEGEGKIXVJFLH-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20BN5O6/c21-12(20-3-5-26-6-4-20)7-10(13(22)18-9-15(24)25)19-14(23)11-8-16-1-2-17-11/h1-2,8,10,24-25H,3-7,9H2,(H,18,22)(H,19,23)/t10-/m1/s1.
What are the key properties of [[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid?
[[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid has a molecular weight of 365.16 g/mol, XLogP of -3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-4-morpholin-4-yl-4-oxo-2-(pyrazine-2-carbonylamino)butanoyl]amino]methylboronic acid is sourced from PubChem (CID 168919748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).