[3-methyl-1-[[4-oxo-4-[(6-phenyl-2-pyridinyl)methylamino]but-2-enoyl]amino]butyl]boronic acid

C21H26BN3O4 — CID 175483905

IUPAC[3-methyl-1-[[4-oxo-4-[(6-phenyl-2-pyridinyl)methylamino]but-2-enoyl]amino]butyl]boronic acid
SMILESCC(C)CC(NC(=O)C=CC(=O)NCc1cccc(-c2ccccc2)n1)B(O)O
InChIInChI=1S/C21H26BN3O4/c1-15(2)13-19(22(28)29)25-21(27)12-11-20(26)23-14-17-9-6-10-18(24-17)16-7-4-3-5-8-16/h3-12,15,19,28-29H,13-14H2,1-2H3,(H,23,26)(H,25,27)
InChIKeyKQTMEEIYGHYWQU-UHFFFAOYSA-N
MW395.27 g/mol
LogP1.46
Rot. Bonds9

About [3-methyl-1-[[4-oxo-4-[(6-phenyl-2-pyridinyl)methylamino]but-2-enoyl]amino]butyl]boronic acid

[3-methyl-1-[[4-oxo-4-[(6-phenyl-2-pyridinyl)methylamino]but-2-enoyl]amino]butyl]boronic acid (PubChem CID 175483905) has the molecular formula C21H26BN3O4 and a molecular weight of 395.27 g/mol. Its IUPAC name is [3-methyl-1-[[4-oxo-4-[(6-phenyl-2-pyridinyl)methylamino]but-2-enoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[3-methyl-1-[[4-oxo-4-[(6-phenyl-2-pyridinyl)methylamino]but-2-enoyl]amino]butyl]boronic acid
PubChem CID175483905
Molecular FormulaC21H26BN3O4
Molecular Weight395.27 g/mol
Exact Mass395.20
IUPAC Name[3-methyl-1-[[4-oxo-4-[(6-phenyl-2-pyridinyl)methylamino]but-2-enoyl]amino]butyl]boronic acid
SMILESCC(C)CC(NC(=O)C=CC(=O)NCc1cccc(-c2ccccc2)n1)B(O)O
InChIInChI=1S/C21H26BN3O4/c1-15(2)13-19(22(28)29)25-21(27)12-11-20(26)23-14-17-9-6-10-18(24-17)16-7-4-3-5-8-16/h3-12,15,19,28-29H,13-14H2,1-2H3,(H,23,26)(H,25,27)
InChIKeyKQTMEEIYGHYWQU-UHFFFAOYSA-N
XLogP1.46
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 [3-methyl-1-[[4-oxo-4-[(6-phenyl-2-pyridinyl)methylamino]but-2-enoyl]amino]butyl]boronic acid?
The IUPAC name of [3-methyl-1-[[4-oxo-4-[(6-phenyl-2-pyridinyl)methylamino]but-2-enoyl]amino]butyl]boronic acid (CID 175483905) is [3-methyl-1-[[4-oxo-4-[(6-phenyl-2-pyridinyl)methylamino]but-2-enoyl]amino]butyl]boronic acid.
What is the SMILES notation for [3-methyl-1-[[4-oxo-4-[(6-phenyl-2-pyridinyl)methylamino]but-2-enoyl]amino]butyl]boronic acid?
The canonical SMILES for [3-methyl-1-[[4-oxo-4-[(6-phenyl-2-pyridinyl)methylamino]but-2-enoyl]amino]butyl]boronic acid is CC(C)CC(NC(=O)C=CC(=O)NCc1cccc(-c2ccccc2)n1)B(O)O.
What is the InChIKey of [3-methyl-1-[[4-oxo-4-[(6-phenyl-2-pyridinyl)methylamino]but-2-enoyl]amino]butyl]boronic acid?
The InChIKey is KQTMEEIYGHYWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BN3O4/c1-15(2)13-19(22(28)29)25-21(27)12-11-20(26)23-14-17-9-6-10-18(24-17)16-7-4-3-5-8-16/h3-12,15,19,28-29H,13-14H2,1-2H3,(H,23,26)(H,25,27).
What are the key properties of [3-methyl-1-[[4-oxo-4-[(6-phenyl-2-pyridinyl)methylamino]but-2-enoyl]amino]butyl]boronic acid?
[3-methyl-1-[[4-oxo-4-[(6-phenyl-2-pyridinyl)methylamino]but-2-enoyl]amino]butyl]boronic acid has a molecular weight of 395.27 g/mol, XLogP of 1.46, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[[4-oxo-4-[(6-phenyl-2-pyridinyl)methylamino]but-2-enoyl]amino]butyl]boronic acid is sourced from PubChem (CID 175483905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).