[(1R)-1-[[(2S)-2-[(4-fluoro-3-nitro-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid
Inhibitor information
- CovInDB Inhibitor
- CI005581
- Name
- [(1R)-1-[[(2S)-2-[(4-fluoro-3-nitro-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid
- Molecular Formula
- C18H27BFN3O6
- Molecular Weight
- 411.1976942 g/mol
- Structure
-
- IUPAC Name
- [(1R)-1-[[(2S)-2-[(4-fluoro-3-nitro-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid
- InChI
- InChI=1S/C18H27BFN3O6/c1-10(2)7-14(18(25)22-16(19(26)27)8-11(3)4)21-17(24)12-5-6-13(20)15(9-12)23(28)29/h5-6,9-11,14,16,26-27H,7-8H2,1-4H3,(H,21,24)(H,22,25)/t14-,16-/m0/s1
- InChI Key
- IZYFKBSMYSIBHP-HOCLYGCPSA-N
- Canonical SMILES
- CC(C)C[C@H](NC(=O)c1ccc(F)c([N+](=O)[O-])c1)C(=O)N[C@@H](CC(C)C)B(O)O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
411.1976942 g/mol
Computed by RDKit
- logP
-
2.612
Computed by ALOGPS
- logS
-
-3.169
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
141.8 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.