[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid

C19H26BN3O5S — CID 11676094

IUPAC[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cncc(-c2cccs2)c1)[C@@H](C)O)B(O)O
InChIInChI=1S/C19H26BN3O5S/c1-11(2)7-16(20(27)28)22-19(26)17(12(3)24)23-18(25)14-8-13(9-21-10-14)15-5-4-6-29-15/h4-6,8-12,16-17,24,27-28H,7H2,1-3H3,(H,22,26)(H,23,25)/t12-,16+,17+/m1/s1
InChIKeyGGDQXXRHTXTQNX-DQYPLSBCSA-N
MW419.31 g/mol
LogP0.83
Rot. Bonds9

About [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 11676094) has the molecular formula C19H26BN3O5S and a molecular weight of 419.31 g/mol. Its IUPAC name is [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID11676094
Molecular FormulaC19H26BN3O5S
Molecular Weight419.31 g/mol
Exact Mass419.17
IUPAC Name[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cncc(-c2cccs2)c1)[C@@H](C)O)B(O)O
InChIInChI=1S/C19H26BN3O5S/c1-11(2)7-16(20(27)28)22-19(26)17(12(3)24)23-18(25)14-8-13(9-21-10-14)15-5-4-6-29-15/h4-6,8-12,16-17,24,27-28H,7H2,1-3H3,(H,22,26)(H,23,25)/t12-,16+,17+/m1/s1
InChIKeyGGDQXXRHTXTQNX-DQYPLSBCSA-N
XLogP0.83
TPSA131.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 50.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-propyl-5-thiophen-2-ylpyridine-3-carboxamide
CID 117083319
[(1R)-1-[[(2S,3S)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 124645820
N-[(2S)-4-methyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 69047909
[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 74767136
5-phenyl-N-(3-thiophen-2-ylphenyl)pyridine-3-carboxamide
CID 141273560
N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl]-5-thiophen-2-ylpyridine-3-carboxamide
CID 69049062
4-tert-butyl-N-[1-[2-fluoro-3-oxo-5-(5-thiophen-2-ylpyridine-3-carbonyl)-1,5-diazocan-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 142850972
[[4-[2-[(1R)-1-[[(3R)-3-hydroxy-2-[(5-phenylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid
CID 174022415
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid
CID 58301733
N-(2-methylpropyl)-5-phenylpyridine-3-carboxamide
CID 42845323
4-tert-butyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]benzamide
CID 91630658
5-hydroxy-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pyridine-3-carboxamide
CID 63860622

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid (CID 11676094) is [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cncc(-c2cccs2)c1)[C@@H](C)O)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is GGDQXXRHTXTQNX-DQYPLSBCSA-N. The full InChI is InChI=1S/C19H26BN3O5S/c1-11(2)7-16(20(27)28)22-19(26)17(12(3)24)23-18(25)14-8-13(9-21-10-14)15-5-4-6-29-15/h4-6,8-12,16-17,24,27-28H,7H2,1-3H3,(H,22,26)(H,23,25)/t12-,16+,17+/m1/s1.
What are the key properties of [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 419.31 g/mol, XLogP of 0.83, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 11676094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).