[(1R)-1-[[(2S)-2-[(2-chloro-4-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid
Inhibitor information
- CovInDB Inhibitor
- CI005583
- Name
- [(1R)-1-[[(2S)-2-[(2-chloro-4-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid
- Molecular Formula
- C19H30BClN2O5
- Molecular Weight
- 412.1936301 g/mol
- Structure
-
- IUPAC Name
- [(1R)-1-[[(2S)-2-[(2-chloro-4-methoxy-benzoyl)amino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid
- InChI
- InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1
- InChI Key
- IUZAVACFOSUDSF-IRXDYDNUSA-N
- Canonical SMILES
- COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)B(O)O)c(Cl)c1
- Cocrystal structures
- 6N80
Calculated Properties
- Molecular Weight
-
412.1936301 g/mol
Computed by RDKit
- logP
-
3.185
Computed by ALOGPS
- logS
-
-3.864
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
107.89 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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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.