2-[(1R,4R,5S)-1-[(S)-[(1S)-Cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 4-methylbenzenesulfonate
Inhibitor information
- CovInDB Inhibitor
- CI000776
- Name
- 2-[(1R,4R,5S)-1-[(S)-[(1S)-Cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl 4-methylbenzenesulfonate
- Molecular Formula
- C22H27NO7S
- Molecular Weight
- 449.5 g/mol
- Structure
-
- IUPAC Name
- 2-[(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxy-methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]ethyl4-methylbenzenesulfonate
- InChI
- InChI=1S/C22H27NO7S/c1-14-8-10-16(11-9-14)31(27,28)29-13-12-17-19(25)23-22(20(26)30-21(17,22)2)18(24)15-6-4-3-5-7-15/h4,6,8-11,15,17-18,24H,3,5,7,12-13H2,1-2H3,(H,23,25)/t15-,17+,18+,21+,22+/m1/s1
- InChI Key
- HRXZOFQAYGMLOT-LWHBNQIPSA-N
- Canonical SMILES
- Cc1ccc(S(=O)(=O)OCC[C@H]2C(=O)N[C@@]3([C@@H](O)[C@@H]4C=CCCC4)C(=O)O[C@@]23C)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
449.5 g/mol
Computed by RDKit
- logP
-
2.4
Computed by ALOGPS
- logS
-
-3.74
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
119 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.