N-[[(2R,5S)-5-[(2S)-2-Cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide
Inhibitor information
- CovInDB Inhibitor
- CI000560
- Name
- N-[[(2R,5S)-5-[(2S)-2-Cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide
- Molecular Formula
- C18H22N4O2
- Molecular Weight
- 326.4 g/mol
- Structure
-
- IUPAC Name
- N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzamide
- InChI
- InChI=1S/C18H22N4O2/c19-11-15-7-4-10-22(15)18(24)16-9-8-14(21-16)12-20-17(23)13-5-2-1-3-6-13/h1-3,5-6,14-16,21H,4,7-10,12H2,(H,20,23)/t14-,15+,16+/m1/s1
- InChI Key
- KHKSUZDXMGTFMI-PMPSAXMXSA-N
- Canonical SMILES
- N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNC(=O)c2ccccc2)N1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
326.4 g/mol
Computed by RDKit
- logP
-
0.66
Computed by ALOGPS
- logS
-
-2.85
Computed by ALOGPS
- Heavy Atom Count
-
24
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
85.23 Å2
Computed by RDKit
3D Structure
Show Warhead
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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.