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

C35H52BN5O6 — CID 159021566

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

[1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidin-3-yl]boronic acid (PubChem CID 159021566) has the molecular formula C35H52BN5O6 and a molecular weight of 649.64 g/mol. Its IUPAC name is [1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidin-3-yl]boronic acid.

Molecular Properties

• Compound Name: [1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidin-3-yl]boronic acid
• PubChem CID: 159021566
• Molecular Formula: C35H52BN5O6
• Molecular Weight: 649.64 g/mol
• Exact Mass: 649.40
• IUPAC Name: [1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidin-3-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)N1CCC(B(O)O)C1
• InChI: InChI=1S/C35H52BN5O6/c1-24(2)19-27(33(43)39-30(15-9-10-17-37)35(45)41-18-16-28(23-41)36(46)47)22-32(42)31(21-26-13-7-4-8-14-26)40-34(44)29(38)20-25-11-5-3-6-12-25/h3-8,11-14,24,27-31,46-47H,9-10,15-23,37-38H2,1-2H3,(H,39,43)(H,40,44)/t27-,28?,29+,30+,31+/m0/s1
• InChIKey: CHISIVODNPGPAF-PZEKTCEKSA-N
• XLogP: 1.59
• TPSA: 188.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.64
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 [1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidin-3-yl]boronic acid?

The IUPAC name of [1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidin-3-yl]boronic acid (CID 159021566) is [1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidin-3-yl]boronic acid.

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

The canonical SMILES for [1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidin-3-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)N1CCC(B(O)O)C1.

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

The InChIKey is CHISIVODNPGPAF-PZEKTCEKSA-N. The full InChI is InChI=1S/C35H52BN5O6/c1-24(2)19-27(33(43)39-30(15-9-10-17-37)35(45)41-18-16-28(23-41)36(46)47)22-32(42)31(21-26-13-7-4-8-14-26)40-34(44)29(38)20-25-11-5-3-6-12-25/h3-8,11-14,24,27-31,46-47H,9-10,15-23,37-38H2,1-2H3,(H,39,43)(H,40,44)/t27-,28?,29+,30+,31+/m0/s1.

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

[1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidin-3-yl]boronic acid has a molecular weight of 649.64 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 [1-[(2R)-6-amino-2-[[(2S,5R)-5-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2-(2-methylpropyl)-4-oxo-6-phenylhexanoyl]amino]hexanoyl]pyrrolidin-3-yl]boronic acid is sourced from PubChem (CID 159021566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).