[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid

C26H36BN3O5 — CID 159930299

IUPAC[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCCCCc1ccc(C(=O)C[C@@H](CNC(=O)c2cccnc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIInChI=1S/C26H36BN3O5/c1-4-5-7-19-9-11-20(12-10-19)23(31)15-22(17-29-25(32)21-8-6-13-28-16-21)26(33)30-24(27(34)35)14-18(2)3/h6,8-13,16,18,22,24,34-35H,4-5,7,14-15,17H2,1-3H3,(H,29,32)(H,30,33)/t22-,24-/m0/s1
InChIKeyNZNYWNPKQNUCOL-UPVQGACJSA-N
MW481.40 g/mol
LogP2.59
Rot. Bonds14

About [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 159930299) has the molecular formula C26H36BN3O5 and a molecular weight of 481.40 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID159930299
Molecular FormulaC26H36BN3O5
Molecular Weight481.40 g/mol
Exact Mass481.27
IUPAC Name[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid
SMILESCCCCc1ccc(C(=O)C[C@@H](CNC(=O)c2cccnc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1
InChIInChI=1S/C26H36BN3O5/c1-4-5-7-19-9-11-20(12-10-19)23(31)15-22(17-29-25(32)21-8-6-13-28-16-21)26(33)30-24(27(34)35)14-18(2)3/h6,8-13,16,18,22,24,34-35H,4-5,7,14-15,17H2,1-3H3,(H,29,32)(H,30,33)/t22-,24-/m0/s1
InChIKeyNZNYWNPKQNUCOL-UPVQGACJSA-N
XLogP2.59
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid
CID 58301607
[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 58302020
[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 58301973
[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid
CID 58301576
[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride
CID 162332531
[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
CID 158525934
N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 39237258
N-[(2S)-2-ethylhexyl]pyridine-3-carboxamide
CID 2165504
[(1R)-1-[[(2S)-2-(methanesulfonamido)-3-pyridin-3-ylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 44583188
[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
CID 146983323
[(1R)-1-[[(2S)-2-[(1R)-1-hydroxyethyl]-4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-methylbutyl]boronic acid
CID 58301733
N-(2-phenylpropyl)pyridine-3-carboxamide
CID 46446505

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid (CID 159930299) is [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid is CCCCc1ccc(C(=O)C[C@@H](CNC(=O)c2cccnc2)C(=O)N[C@@H](CC(C)C)B(O)O)cc1.
What is the InChIKey of [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is NZNYWNPKQNUCOL-UPVQGACJSA-N. The full InChI is InChI=1S/C26H36BN3O5/c1-4-5-7-19-9-11-20(12-10-19)23(31)15-22(17-29-25(32)21-8-6-13-28-16-21)26(33)30-24(27(34)35)14-18(2)3/h6,8-13,16,18,22,24,34-35H,4-5,7,14-15,17H2,1-3H3,(H,29,32)(H,30,33)/t22-,24-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 481.40 g/mol, XLogP of 2.59, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 159930299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).