[3-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3-azabicyclo[3.1.0]hexan-1-yl]boronic acid

C₃₆H₅₂BN₅O₆ — CID 159613706

About [3-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3-azabicyclo[3.1.0]hexan-1-yl]boronic acid

[3-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3-azabicyclo[3.1.0]hexan-1-yl]boronic acid (PubChem CID 159613706) has the molecular formula C₃₆H₅₂BN₅O₆ and a molecular weight of 661.65 g/mol. Its IUPAC name is [3-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3-azabicyclo[3.1.0]hexan-1-yl]boronic acid.

Molecular Properties

• Compound Name: [3-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3-azabicyclo[3.1.0]hexan-1-yl]boronic acid
• PubChem CID: 159613706
• Molecular Formula: C₃₆H₅₂BN₅O₆
• Molecular Weight: 661.65 g/mol
• Exact Mass: 661.40
• IUPAC Name: [3-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3-azabicyclo[3.1.0]hexan-1-yl]boronic acid
• SMILES: CC(C)C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CC2CC2(B(O)O)C1
• InChI: InChI=1S/C36H52BN5O6/c1-24(2)17-27(33(44)40-30(15-9-10-16-38)35(46)42-22-28-21-36(28,23-42)37(47)48)20-32(43)31(19-26-13-7-4-8-14-26)41-34(45)29(39)18-25-11-5-3-6-12-25/h3-8,11-14,24,27-31,47-48H,9-10,15-23,38-39H2,1-2H3,(H,40,44)(H,41,45)/t27-,28?,29+,30+,31+,36?/m0/s1
• InChIKey: NJQVQPMTAMMTKE-OWZQKABRSA-N
• XLogP: 1.59
• TPSA: 188.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.65
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 [3-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3-azabicyclo[3.1.0]hexan-1-yl]boronic acid?

The IUPAC name of [3-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3-azabicyclo[3.1.0]hexan-1-yl]boronic acid (CID 159613706) is [3-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3-azabicyclo[3.1.0]hexan-1-yl]boronic acid.

What is the SMILES notation for [3-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3-azabicyclo[3.1.0]hexan-1-yl]boronic acid?

The canonical SMILES for [3-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3-azabicyclo[3.1.0]hexan-1-yl]boronic acid is CC(C)C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CC2CC2(B(O)O)C1.

What is the InChIKey of [3-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3-azabicyclo[3.1.0]hexan-1-yl]boronic acid?

The InChIKey is NJQVQPMTAMMTKE-OWZQKABRSA-N. The full InChI is InChI=1S/C36H52BN5O6/c1-24(2)17-27(33(44)40-30(15-9-10-16-38)35(46)42-22-28-21-36(28,23-42)37(47)48)20-32(43)31(19-26-13-7-4-8-14-26)41-34(45)29(39)18-25-11-5-3-6-12-25/h3-8,11-14,24,27-31,47-48H,9-10,15-23,38-39H2,1-2H3,(H,40,44)(H,41,45)/t27-,28?,29+,30+,31+,36?/m0/s1.

What are the key properties of [3-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3-azabicyclo[3.1.0]hexan-1-yl]boronic acid?

[3-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3-azabicyclo[3.1.0]hexan-1-yl]boronic acid has a molecular weight of 661.65 g/mol, XLogP of 1.59, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]-3-azabicyclo[3.1.0]hexan-1-yl]boronic acid is sourced from PubChem (CID 159613706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159613706 — identifiers, structure, computed properties (public domain)

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