[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride

C25H39BClN5O5 — CID 162332531

IUPAC[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride
SMILESCCCCc1ccc(C(=O)N[C@@H](CNC(=O)c2cc(C)nn2C)C(=O)N[C@@H](CC(C)C)B(O)O)cc1.Cl
InChIInChI=1S/C25H38BN5O5.ClH/c1-6-7-8-18-9-11-19(12-10-18)23(32)28-20(24(33)29-22(26(35)36)13-16(2)3)15-27-25(34)21-14-17(4)30-31(21)5;/h9-12,14,16,20,22,35-36H,6-8,13,15H2,1-5H3,(H,27,34)(H,28,32)(H,29,33);1H/t20-,22-;/m0./s1
InChIKeyQTLGQROKAJKQLR-DTRWSJPISA-N
MW535.88 g/mol
LogP1.56
Rot. Bonds13

About [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride

[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride (PubChem CID 162332531) has the molecular formula C25H39BClN5O5 and a molecular weight of 535.88 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride
PubChem CID162332531
Molecular FormulaC25H39BClN5O5
Molecular Weight535.88 g/mol
Exact Mass535.27
IUPAC Name[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride
SMILESCCCCc1ccc(C(=O)N[C@@H](CNC(=O)c2cc(C)nn2C)C(=O)N[C@@H](CC(C)C)B(O)O)cc1.Cl
InChIInChI=1S/C25H38BN5O5.ClH/c1-6-7-8-18-9-11-19(12-10-18)23(32)28-20(24(33)29-22(26(35)36)13-16(2)3)15-27-25(34)21-14-17(4)30-31(21)5;/h9-12,14,16,20,22,35-36H,6-8,13,15H2,1-5H3,(H,27,34)(H,28,32)(H,29,33);1H/t20-,22-;/m0./s1
InChIKeyQTLGQROKAJKQLR-DTRWSJPISA-N
XLogP1.56
TPSA145.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.88
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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)-2-[(4-butylbenzoyl)amino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-methylbutyl]boronic acid
CID 158525934
N-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide
CID 107157214
[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]butanoyl]amino]-3-methylbutyl]boronic acid
CID 159930299
N-[(2S)-3-acetamido-1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-butylbenzamide
CID 68537822
[(1R)-1-[[(2S)-4-(4-butylphenyl)-4-oxo-2-(pyrazol-1-ylmethyl)butanoyl]amino]-3-methylbutyl]boronic acid
CID 58301576
[(1R)-1-[[(2S)-4-(4-butylphenyl)-2-(methanesulfonamidomethyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 58301973
4-butyl-N-[(2S)-1-(3-methylbutylamino)-1-oxo-3-[(4-sulfamoylbenzoyl)amino]propan-2-yl]benzamide
CID 66741760
N-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]-4-methylbenzamide
CID 68534131
2,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrazole-3-carboxamide
CID 87024503
[(1R)-1-[[(2S,3R)-2-[(4-butylbenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutoxy]boronic acid
CID 142779704
N-[(2S)-1-[[(1S,2S)-1-hydroxy-3-methyl-1-(2-oxo-3-phenylcyclopropyl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 56618388

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride?
The IUPAC name of [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride (CID 162332531) is [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride?
The canonical SMILES for [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride is CCCCc1ccc(C(=O)N[C@@H](CNC(=O)c2cc(C)nn2C)C(=O)N[C@@H](CC(C)C)B(O)O)cc1.Cl.
What is the InChIKey of [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride?
The InChIKey is QTLGQROKAJKQLR-DTRWSJPISA-N. The full InChI is InChI=1S/C25H38BN5O5.ClH/c1-6-7-8-18-9-11-19(12-10-18)23(32)28-20(24(33)29-22(26(35)36)13-16(2)3)15-27-25(34)21-14-17(4)30-31(21)5;/h9-12,14,16,20,22,35-36H,6-8,13,15H2,1-5H3,(H,27,34)(H,28,32)(H,29,33);1H/t20-,22-;/m0./s1.
What are the key properties of [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride?
[(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride has a molecular weight of 535.88 g/mol, XLogP of 1.56, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[(4-butylbenzoyl)amino]-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-methylbutyl]boronic acid;hydrochloride is sourced from PubChem (CID 162332531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).