[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]boronic acid

C39H59BN6O6 — CID 174137362

About [7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]boronic acid

[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]boronic acid (PubChem CID 174137362) has the molecular formula C39H59BN6O6 and a molecular weight of 718.75 g/mol. Its IUPAC name is [7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]boronic acid.

Molecular Properties

• Compound Name: [7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]boronic acid
• PubChem CID: 174137362
• Molecular Formula: C39H59BN6O6
• Molecular Weight: 718.75 g/mol
• Exact Mass: 718.46
• IUPAC Name: [7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-7-azaspiro[3.5]nonan-2-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)N1CCC2(CC1)CC(B(O)O)C2
• InChI: InChI=1S/C39H59BN6O6/c1-27(2)16-17-32(36(48)44-33(15-9-10-20-41)38(50)46-21-18-39(19-22-46)25-30(26-39)40(51)52)43-37(49)34(24-29-13-7-4-8-14-29)45-35(47)31(42)23-28-11-5-3-6-12-28/h3-8,11-14,27,30-34,51-52H,9-10,15-26,41-42H2,1-2H3,(H,43,49)(H,44,48)(H,45,47)/t31-,32-,33-,34-/m1/s1
• InChIKey: NAHHRVLDAZVNQF-YFRBGRBWSA-N
• XLogP: 2.06
• TPSA: 200.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.75
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	7
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 [7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]boronic acid?

The IUPAC name of [7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]boronic acid (CID 174137362) is [7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]boronic acid.

What is the SMILES notation for [7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]boronic acid?

The canonical SMILES for [7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-7-azaspiro[3.5]nonan-2-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)N1CCC2(CC1)CC(B(O)O)C2.

What is the InChIKey of [7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]boronic acid?

The InChIKey is NAHHRVLDAZVNQF-YFRBGRBWSA-N. The full InChI is InChI=1S/C39H59BN6O6/c1-27(2)16-17-32(36(48)44-33(15-9-10-20-41)38(50)46-21-18-39(19-22-46)25-30(26-39)40(51)52)43-37(49)34(24-29-13-7-4-8-14-29)45-35(47)31(42)23-28-11-5-3-6-12-28/h3-8,11-14,27,30-34,51-52H,9-10,15-26,41-42H2,1-2H3,(H,43,49)(H,44,48)(H,45,47)/t31-,32-,33-,34-/m1/s1.

What are the key properties of [7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]boronic acid?

[7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]boronic acid has a molecular weight of 718.75 g/mol, XLogP of 2.06, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-methylhexanoyl]amino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]boronic acid is sourced from PubChem (CID 174137362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).