[3-methyl-1-[[4-methyl-2-[(2-phenylbenzoyl)amino]pentanoyl]amino]butyl]boronic acid
Inhibitor information
- CovInDB Inhibitor
- CI005587
- Name
- [3-methyl-1-[[4-methyl-2-[(2-phenylbenzoyl)amino]pentanoyl]amino]butyl]boronic acid
- Molecular Formula
- C24H33BN2O4
- Molecular Weight
- 424.2533379 g/mol
- Structure
-
- IUPAC Name
- [3-methyl-1-[[4-methyl-2-[(2-phenylbenzoyl)amino]pentanoyl]amino]butyl]boronic acid
- InChI
- InChI=1S/C24H33BN2O4/c1-16(2)14-21(24(29)27-22(25(30)31)15-17(3)4)26-23(28)20-13-9-8-12-19(20)18-10-6-5-7-11-18/h5-13,16-17,21-22,30-31H,14-15H2,1-4H3,(H,26,28)(H,27,29)
- InChI Key
- VNEXTJNXTBBNAH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CC(NC(=O)C(CC(C)C)NC(=O)c1ccccc1-c1ccccc1)B(O)O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
424.2533379 g/mol
Computed by RDKit
- logP
-
3.611
Computed by ALOGPS
- logS
-
-4.203
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
98.66 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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