[(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid

C28H37BN2O7 — CID 59163325

About [(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid

[(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid (PubChem CID 59163325) has the molecular formula C28H37BN2O7 and a molecular weight of 524.42 g/mol. Its IUPAC name is [(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid.

Molecular Properties

• Compound Name: [(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid
• PubChem CID: 59163325
• Molecular Formula: C28H37BN2O7
• Molecular Weight: 524.42 g/mol
• Exact Mass: 524.27
• IUPAC Name: [(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid
• SMILES: COCCCC(CC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B(O)O
• InChI: InChI=1S/C28H37BN2O7/c1-37-17-9-14-23(29(35)36)19-26(32)25-15-8-16-31(25)27(33)24(18-21-10-4-2-5-11-21)30-28(34)38-20-22-12-6-3-7-13-22/h2-7,10-13,23-25,35-36H,8-9,14-20H2,1H3,(H,30,34)/t23?,24-,25+/m1/s1
• InChIKey: DLLXSMDVLSWJDG-ZQWZXOJDSA-N
• XLogP: 2.74
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid?

The IUPAC name of [(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid (CID 59163325) is [(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid.

What is the SMILES notation for [(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid?

The canonical SMILES for [(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid is COCCCC(CC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B(O)O.

What is the InChIKey of [(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid?

The InChIKey is DLLXSMDVLSWJDG-ZQWZXOJDSA-N. The full InChI is InChI=1S/C28H37BN2O7/c1-37-17-9-14-23(29(35)36)19-26(32)25-15-8-16-31(25)27(33)24(18-21-10-4-2-5-11-21)30-28(34)38-20-22-12-6-3-7-13-22/h2-7,10-13,23-25,35-36H,8-9,14-20H2,1H3,(H,30,34)/t23?,24-,25+/m1/s1.

What are the key properties of [(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid?

[(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid has a molecular weight of 524.42 g/mol, XLogP of 2.74, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-6-methoxy-1-oxo-1-[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]hexan-3-yl]boronic acid is sourced from PubChem (CID 59163325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).