[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoyl]amino]ethyl]boronic acid

C28H33BN4O7 — CID 52942579

IUPAC[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoyl]amino]ethyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2ccccn2)B(O)O)cc1
InChIInChI=1S/C28H33BN4O7/c1-18(26(34)33-25(29(37)38)17-20-9-13-22(40-3)14-10-20)31-28(36)24(16-19-7-11-21(39-2)12-8-19)32-27(35)23-6-4-5-15-30-23/h4-15,18,24-25,37-38H,16-17H2,1-3H3,(H,31,36)(H,32,35)(H,33,34)/t18-,24-,25-/m0/s1
InChIKeyXTYBYQBTYKAPND-WDNCENIBSA-N
MW548.41 g/mol
LogP0.68
Rot. Bonds13

About [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoyl]amino]ethyl]boronic acid

[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoyl]amino]ethyl]boronic acid (PubChem CID 52942579) has the molecular formula C28H33BN4O7 and a molecular weight of 548.41 g/mol. Its IUPAC name is [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoyl]amino]ethyl]boronic acid
PubChem CID52942579
Molecular FormulaC28H33BN4O7
Molecular Weight548.41 g/mol
Exact Mass548.24
IUPAC Name[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoyl]amino]ethyl]boronic acid
SMILESCOc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2ccccn2)B(O)O)cc1
InChIInChI=1S/C28H33BN4O7/c1-18(26(34)33-25(29(37)38)17-20-9-13-22(40-3)14-10-20)31-28(36)24(16-19-7-11-21(39-2)12-8-19)32-27(35)23-6-4-5-15-30-23/h4-15,18,24-25,37-38H,16-17H2,1-3H3,(H,31,36)(H,32,35)(H,33,34)/t18-,24-,25-/m0/s1
InChIKeyXTYBYQBTYKAPND-WDNCENIBSA-N
XLogP0.68
TPSA159.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.41
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoyl]amino]ethyl]boronic acid (CID 52942579) is [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoyl]amino]ethyl]boronic acid is COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2ccccn2)B(O)O)cc1.
What is the InChIKey of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoyl]amino]ethyl]boronic acid?
The InChIKey is XTYBYQBTYKAPND-WDNCENIBSA-N. The full InChI is InChI=1S/C28H33BN4O7/c1-18(26(34)33-25(29(37)38)17-20-9-13-22(40-3)14-10-20)31-28(36)24(16-19-7-11-21(39-2)12-8-19)32-27(35)23-6-4-5-15-30-23/h4-15,18,24-25,37-38H,16-17H2,1-3H3,(H,31,36)(H,32,35)(H,33,34)/t18-,24-,25-/m0/s1.
What are the key properties of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoyl]amino]ethyl]boronic acid?
[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoyl]amino]ethyl]boronic acid has a molecular weight of 548.41 g/mol, XLogP of 0.68, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 52942579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).