[(1R)-3-methyl-1-[[(2R)-2-(2-methylpropyl)-4-oxo-5-(N-phenylanilino)pentanoyl]amino]butyl]boronic acid

C26H37BN2O4 — CID 167668992

IUPAC[(1R)-3-methyl-1-[[(2R)-2-(2-methylpropyl)-4-oxo-5-(N-phenylanilino)pentanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](CC(=O)CN(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C26H37BN2O4/c1-19(2)15-21(26(31)28-25(27(32)33)16-20(3)4)17-24(30)18-29(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,19-21,25,32-33H,15-18H2,1-4H3,(H,28,31)/t21-,25+/m1/s1
InChIKeyTUYSXRMXIGUZNA-BWKNWUBXSA-N
MW452.40 g/mol
LogP3.99
Rot. Bonds13

About [(1R)-3-methyl-1-[[(2R)-2-(2-methylpropyl)-4-oxo-5-(N-phenylanilino)pentanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2R)-2-(2-methylpropyl)-4-oxo-5-(N-phenylanilino)pentanoyl]amino]butyl]boronic acid (PubChem CID 167668992) has the molecular formula C26H37BN2O4 and a molecular weight of 452.40 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2R)-2-(2-methylpropyl)-4-oxo-5-(N-phenylanilino)pentanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2R)-2-(2-methylpropyl)-4-oxo-5-(N-phenylanilino)pentanoyl]amino]butyl]boronic acid
PubChem CID167668992
Molecular FormulaC26H37BN2O4
Molecular Weight452.40 g/mol
Exact Mass452.28
IUPAC Name[(1R)-3-methyl-1-[[(2R)-2-(2-methylpropyl)-4-oxo-5-(N-phenylanilino)pentanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](CC(=O)CN(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C26H37BN2O4/c1-19(2)15-21(26(31)28-25(27(32)33)16-20(3)4)17-24(30)18-29(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,19-21,25,32-33H,15-18H2,1-4H3,(H,28,31)/t21-,25+/m1/s1
InChIKeyTUYSXRMXIGUZNA-BWKNWUBXSA-N
XLogP3.99
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[(2R)-2-(2-methylpropyl)-4-oxo-5-(N-phenylanilino)pentanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2R)-2-(2-methylpropyl)-4-oxo-5-(N-phenylanilino)pentanoyl]amino]butyl]boronic acid (CID 167668992) is [(1R)-3-methyl-1-[[(2R)-2-(2-methylpropyl)-4-oxo-5-(N-phenylanilino)pentanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2R)-2-(2-methylpropyl)-4-oxo-5-(N-phenylanilino)pentanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2R)-2-(2-methylpropyl)-4-oxo-5-(N-phenylanilino)pentanoyl]amino]butyl]boronic acid is CC(C)C[C@H](CC(=O)CN(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2R)-2-(2-methylpropyl)-4-oxo-5-(N-phenylanilino)pentanoyl]amino]butyl]boronic acid?
The InChIKey is TUYSXRMXIGUZNA-BWKNWUBXSA-N. The full InChI is InChI=1S/C26H37BN2O4/c1-19(2)15-21(26(31)28-25(27(32)33)16-20(3)4)17-24(30)18-29(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,19-21,25,32-33H,15-18H2,1-4H3,(H,28,31)/t21-,25+/m1/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2R)-2-(2-methylpropyl)-4-oxo-5-(N-phenylanilino)pentanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2R)-2-(2-methylpropyl)-4-oxo-5-(N-phenylanilino)pentanoyl]amino]butyl]boronic acid has a molecular weight of 452.40 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2R)-2-(2-methylpropyl)-4-oxo-5-(N-phenylanilino)pentanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 167668992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).