[1-[[(2S)-1-[(2R)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-imidazol-1-ylbutyl]boronic acid

C23H32BN5O5 — CID 139670076

About [1-[[(2S)-1-[(2R)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-imidazol-1-ylbutyl]boronic acid

[1-[[(2S)-1-[(2R)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-imidazol-1-ylbutyl]boronic acid (PubChem CID 139670076) has the molecular formula C23H32BN5O5 and a molecular weight of 470.36 g/mol. Its IUPAC name is [1-[[(2S)-1-[(2R)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-imidazol-1-ylbutyl]boronic acid.

Molecular Properties

• Compound Name: [1-[[(2S)-1-[(2R)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-imidazol-1-ylbutyl]boronic acid
• PubChem CID: 139670076
• Molecular Formula: C23H32BN5O5
• Molecular Weight: 470.36 g/mol
• Exact Mass: 470.26
• IUPAC Name: [1-[[(2S)-1-[(2R)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-imidazol-1-ylbutyl]boronic acid
• SMILES: [2H]CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCn1ccnc1)B(O)O
• InChI: InChI=1S/C23H32BN5O5/c1-17(30)26-19(15-18-7-3-2-4-8-18)23(32)29-13-5-9-20(29)22(31)27-21(24(33)34)10-6-12-28-14-11-25-16-28/h2-4,7-8,11,14,16,19-21,33-34H,5-6,9-10,12-13,15H2,1H3,(H,26,30)(H,27,31)/t19-,20+,21?/m1/s1/i1D
• InChIKey: AWQOACLAZOQVGD-CPENWOGMSA-N
• XLogP: -0.10
• TPSA: 136.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.36
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-1-[(2R)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-imidazol-1-ylbutyl]boronic acid?

The IUPAC name of [1-[[(2S)-1-[(2R)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-imidazol-1-ylbutyl]boronic acid (CID 139670076) is [1-[[(2S)-1-[(2R)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-imidazol-1-ylbutyl]boronic acid.

What is the SMILES notation for [1-[[(2S)-1-[(2R)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-imidazol-1-ylbutyl]boronic acid?

The canonical SMILES for [1-[[(2S)-1-[(2R)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-imidazol-1-ylbutyl]boronic acid is [2H]CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCn1ccnc1)B(O)O.

What is the InChIKey of [1-[[(2S)-1-[(2R)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-imidazol-1-ylbutyl]boronic acid?

The InChIKey is AWQOACLAZOQVGD-CPENWOGMSA-N. The full InChI is InChI=1S/C23H32BN5O5/c1-17(30)26-19(15-18-7-3-2-4-8-18)23(32)29-13-5-9-20(29)22(31)27-21(24(33)34)10-6-12-28-14-11-25-16-28/h2-4,7-8,11,14,16,19-21,33-34H,5-6,9-10,12-13,15H2,1H3,(H,26,30)(H,27,31)/t19-,20+,21?/m1/s1/i1D.

What are the key properties of [1-[[(2S)-1-[(2R)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-imidazol-1-ylbutyl]boronic acid?

[1-[[(2S)-1-[(2R)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-imidazol-1-ylbutyl]boronic acid has a molecular weight of 470.36 g/mol, XLogP of -0.10, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S)-1-[(2R)-2-[(2-deuterioacetyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-imidazol-1-ylbutyl]boronic acid is sourced from PubChem (CID 139670076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).