[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2,3-dimethylbutan-2-yloxy)borinic acid

C22H35BN4O3 — CID 123162327

About [2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2,3-dimethylbutan-2-yloxy)borinic acid

[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2,3-dimethylbutan-2-yloxy)borinic acid (PubChem CID 123162327) has the molecular formula C22H35BN4O3 and a molecular weight of 414.36 g/mol. Its IUPAC name is [2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2,3-dimethylbutan-2-yloxy)borinic acid.

Molecular Properties

• Compound Name: [2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2,3-dimethylbutan-2-yloxy)borinic acid
• PubChem CID: 123162327
• Molecular Formula: C22H35BN4O3
• Molecular Weight: 414.36 g/mol
• Exact Mass: 414.28
• IUPAC Name: [2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2,3-dimethylbutan-2-yloxy)borinic acid
• SMILES: CC(C)C(N)C(=O)N1CCCC1c1nc2ccc(B(O)OC(C)(C)C(C)C)cc2[nH]1
• InChI: InChI=1S/C22H35BN4O3/c1-13(2)19(24)21(28)27-11-7-8-18(27)20-25-16-10-9-15(12-17(16)26-20)23(29)30-22(5,6)14(3)4/h9-10,12-14,18-19,29H,7-8,11,24H2,1-6H3,(H,25,26)
• InChIKey: NBONVMANWXWYDQ-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 104.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.36
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2,3-dimethylbutan-2-yloxy)borinic acid?

The IUPAC name of [2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2,3-dimethylbutan-2-yloxy)borinic acid (CID 123162327) is [2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2,3-dimethylbutan-2-yloxy)borinic acid.

What is the SMILES notation for [2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2,3-dimethylbutan-2-yloxy)borinic acid?

The canonical SMILES for [2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2,3-dimethylbutan-2-yloxy)borinic acid is CC(C)C(N)C(=O)N1CCCC1c1nc2ccc(B(O)OC(C)(C)C(C)C)cc2[nH]1.

What is the InChIKey of [2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2,3-dimethylbutan-2-yloxy)borinic acid?

The InChIKey is NBONVMANWXWYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BN4O3/c1-13(2)19(24)21(28)27-11-7-8-18(27)20-25-16-10-9-15(12-17(16)26-20)23(29)30-22(5,6)14(3)4/h9-10,12-14,18-19,29H,7-8,11,24H2,1-6H3,(H,25,26).

What are the key properties of [2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2,3-dimethylbutan-2-yloxy)borinic acid?

[2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2,3-dimethylbutan-2-yloxy)borinic acid has a molecular weight of 414.36 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-(2,3-dimethylbutan-2-yloxy)borinic acid is sourced from PubChem (CID 123162327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).