[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-4-hydroxypiperidin-4-yl]boronic acid

C36H55BN6O7 — CID 174137402

About [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-4-hydroxypiperidin-4-yl]boronic acid

[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-4-hydroxypiperidin-4-yl]boronic acid (PubChem CID 174137402) has the molecular formula C36H55BN6O7 and a molecular weight of 694.68 g/mol. Its IUPAC name is [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-4-hydroxypiperidin-4-yl]boronic acid.

Molecular Properties

• Compound Name: [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-4-hydroxypiperidin-4-yl]boronic acid
• PubChem CID: 174137402
• Molecular Formula: C36H55BN6O7
• Molecular Weight: 694.68 g/mol
• Exact Mass: 694.42
• IUPAC Name: [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-4-hydroxypiperidin-4-yl]boronic acid
• SMILES: CC(C)CC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(O)(B(O)O)CC1
• InChI: InChI=1S/C36H55BN6O7/c1-25(2)16-17-29(33(45)41-30(15-9-10-20-38)35(47)43-21-18-36(48,19-22-43)37(49)50)40-34(46)31(24-27-13-7-4-8-14-27)42-32(44)28(39)23-26-11-5-3-6-12-26/h3-8,11-14,25,28-31,48-50H,9-10,15-24,38-39H2,1-2H3,(H,40,46)(H,41,45)(H,42,44)/t28-,29-,30-,31-/m1/s1
• InChIKey: OZEJUBBAOWKONH-OMRVPHBLSA-N
• XLogP: 0.18
• TPSA: 220.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.68
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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 [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-4-hydroxypiperidin-4-yl]boronic acid?

The IUPAC name of [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-4-hydroxypiperidin-4-yl]boronic acid (CID 174137402) is [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-4-hydroxypiperidin-4-yl]boronic acid.

What is the SMILES notation for [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-4-hydroxypiperidin-4-yl]boronic acid?

The canonical SMILES for [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-4-hydroxypiperidin-4-yl]boronic acid is CC(C)CC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(O)(B(O)O)CC1.

What is the InChIKey of [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-4-hydroxypiperidin-4-yl]boronic acid?

The InChIKey is OZEJUBBAOWKONH-OMRVPHBLSA-N. The full InChI is InChI=1S/C36H55BN6O7/c1-25(2)16-17-29(33(45)41-30(15-9-10-20-38)35(47)43-21-18-36(48,19-22-43)37(49)50)40-34(46)31(24-27-13-7-4-8-14-27)42-32(44)28(39)23-26-11-5-3-6-12-26/h3-8,11-14,25,28-31,48-50H,9-10,15-24,38-39H2,1-2H3,(H,40,46)(H,41,45)(H,42,44)/t28-,29-,30-,31-/m1/s1.

What are the key properties of [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-4-hydroxypiperidin-4-yl]boronic acid?

[1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-4-hydroxypiperidin-4-yl]boronic acid has a molecular weight of 694.68 g/mol, XLogP of 0.18, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-4-hydroxypiperidin-4-yl]boronic acid is sourced from PubChem (CID 174137402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).