[(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid

C25H42BN3O5 — CID 58301607

IUPAC[(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid
SMILESCCCCCCCCCC(=O)C[C@@H](CNC(=O)c1cccnc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C25H42BN3O5/c1-4-5-6-7-8-9-10-13-22(30)16-21(18-28-24(31)20-12-11-14-27-17-20)25(32)29-23(26(33)34)15-19(2)3/h11-12,14,17,19,21,23,33-34H,4-10,13,15-16,18H2,1-3H3,(H,28,31)(H,29,32)/t21-,23-/m0/s1
InChIKeyUJXGPFPPGQSUCI-GMAHTHKFSA-N
MW475.44 g/mol
LogP3.07
Rot. Bonds18

About [(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid (PubChem CID 58301607) has the molecular formula C25H42BN3O5 and a molecular weight of 475.44 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid
PubChem CID58301607
Molecular FormulaC25H42BN3O5
Molecular Weight475.44 g/mol
Exact Mass475.32
IUPAC Name[(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid
SMILESCCCCCCCCCC(=O)C[C@@H](CNC(=O)c1cccnc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C25H42BN3O5/c1-4-5-6-7-8-9-10-13-22(30)16-21(18-28-24(31)20-12-11-14-27-17-20)25(32)29-23(26(33)34)15-19(2)3/h11-12,14,17,19,21,23,33-34H,4-10,13,15-16,18H2,1-3H3,(H,28,31)(H,29,32)/t21-,23-/m0/s1
InChIKeyUJXGPFPPGQSUCI-GMAHTHKFSA-N
XLogP3.07
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 53.07
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'}

Analyze [(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid with MolForge

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Related Compounds

[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid
CID 159930299
[(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid
CID 58301815
N-octadecylpyridine-3-carboxamide
CID 3547337
N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 39237258
N-[2-(hexadecanoylamino)ethyl]pyridine-3-carboxamide
CID 146558338
N-[(E)-1-phenylhexylideneamino]pyridine-3-carboxamide
CID 5337549
[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 58302020
N-[(2S)-2-ethylhexyl]pyridine-3-carboxamide
CID 2165504
N'-decanoylpyridine-3-carbohydrazide
CID 132992060
N'-dodecanoylpyridine-3-carbohydrazide
CID 171977470
(2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide
CID 158633377
1-pyridin-3-ylundecan-1-one
CID 19756112

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid (CID 58301607) is [(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid is CCCCCCCCCC(=O)C[C@@H](CNC(=O)c1cccnc1)C(=O)N[C@@H](CC(C)C)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid?
The InChIKey is UJXGPFPPGQSUCI-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H42BN3O5/c1-4-5-6-7-8-9-10-13-22(30)16-21(18-28-24(31)20-12-11-14-27-17-20)25(32)29-23(26(33)34)15-19(2)3/h11-12,14,17,19,21,23,33-34H,4-10,13,15-16,18H2,1-3H3,(H,28,31)(H,29,32)/t21-,23-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid has a molecular weight of 475.44 g/mol, XLogP of 3.07, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 58301607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).