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

C30H37BN4O7 — CID 52947535

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

[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid (PubChem CID 52947535) has the molecular formula C30H37BN4O7 and a molecular weight of 576.46 g/mol. Its IUPAC name is [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
• PubChem CID: 52947535
• Molecular Formula: C30H37BN4O7
• Molecular Weight: 576.46 g/mol
• Exact Mass: 576.28
• IUPAC Name: [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid
• SMILES: COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2cccnc2)C(C)C)B(O)O)cc1
• InChI: InChI=1S/C30H37BN4O7/c1-19(2)27(30(38)34-26(31(39)40)17-21-9-13-24(42-4)14-10-21)35-29(37)25(16-20-7-11-23(41-3)12-8-20)33-28(36)22-6-5-15-32-18-22/h5-15,18-19,25-27,39-40H,16-17H2,1-4H3,(H,33,36)(H,34,38)(H,35,37)/t25-,26-,27-/m0/s1
• InChIKey: KQNSSXZMJDCSLQ-QKDODKLFSA-N
• XLogP: 1.32
• TPSA: 159.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.46
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?

The IUPAC name of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid (CID 52947535) is [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid.

What is the SMILES notation for [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?

The canonical SMILES for [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid is COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2cccnc2)C(C)C)B(O)O)cc1.

What is the InChIKey of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?

The InChIKey is KQNSSXZMJDCSLQ-QKDODKLFSA-N. The full InChI is InChI=1S/C30H37BN4O7/c1-19(2)27(30(38)34-26(31(39)40)17-21-9-13-24(42-4)14-10-21)35-29(37)25(16-20-7-11-23(41-3)12-8-20)33-28(36)22-6-5-15-32-18-22/h5-15,18-19,25-27,39-40H,16-17H2,1-4H3,(H,33,36)(H,34,38)(H,35,37)/t25-,26-,27-/m0/s1.

What are the key properties of [(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid?

[(1R)-2-(4-methoxyphenyl)-1-[[(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(pyridine-3-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid has a molecular weight of 576.46 g/mol, XLogP of 1.32, 14 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-3-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 52947535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).