[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(1H-pyrrole-3-carbonylamino)propanoyl]amino]butyl]boronic acid

C19H26BN3O4 — CID 24861286

IUPAC[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(1H-pyrrole-3-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc[nH]c1)B(O)O
InChIInChI=1S/C19H26BN3O4/c1-13(2)10-17(20(26)27)23-19(25)16(11-14-6-4-3-5-7-14)22-18(24)15-8-9-21-12-15/h3-9,12-13,16-17,21,26-27H,10-11H2,1-2H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1
InChIKeyDFDIPWUMISRQTG-IRXDYDNUSA-N
MW371.25 g/mol
LogP0.90
Rot. Bonds9

About [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(1H-pyrrole-3-carbonylamino)propanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(1H-pyrrole-3-carbonylamino)propanoyl]amino]butyl]boronic acid (PubChem CID 24861286) has the molecular formula C19H26BN3O4 and a molecular weight of 371.25 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(1H-pyrrole-3-carbonylamino)propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(1H-pyrrole-3-carbonylamino)propanoyl]amino]butyl]boronic acid
PubChem CID24861286
Molecular FormulaC19H26BN3O4
Molecular Weight371.25 g/mol
Exact Mass371.20
IUPAC Name[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(1H-pyrrole-3-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc[nH]c1)B(O)O
InChIInChI=1S/C19H26BN3O4/c1-13(2)10-17(20(26)27)23-19(25)16(11-14-6-4-3-5-7-14)22-18(24)15-8-9-21-12-15/h3-9,12-13,16-17,21,26-27H,10-11H2,1-2H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1
InChIKeyDFDIPWUMISRQTG-IRXDYDNUSA-N
XLogP0.90
TPSA114.45 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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-[[(2S)-3-phenyl-2-(1H-pyrrole-3-carbonylamino)propanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(1H-pyrrole-3-carbonylamino)propanoyl]amino]butyl]boronic acid (CID 24861286) is [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(1H-pyrrole-3-carbonylamino)propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(1H-pyrrole-3-carbonylamino)propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(1H-pyrrole-3-carbonylamino)propanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc[nH]c1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(1H-pyrrole-3-carbonylamino)propanoyl]amino]butyl]boronic acid?
The InChIKey is DFDIPWUMISRQTG-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H26BN3O4/c1-13(2)10-17(20(26)27)23-19(25)16(11-14-6-4-3-5-7-14)22-18(24)15-8-9-21-12-15/h3-9,12-13,16-17,21,26-27H,10-11H2,1-2H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(1H-pyrrole-3-carbonylamino)propanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(1H-pyrrole-3-carbonylamino)propanoyl]amino]butyl]boronic acid has a molecular weight of 371.25 g/mol, XLogP of 0.90, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(1H-pyrrole-3-carbonylamino)propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 24861286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).