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 methanesulfonate
Inhibitor information
- CovInDB Inhibitor
- CI000745
- 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 methanesulfonate
- Molecular Formula
- C16H23NO7S
- Molecular Weight
- 373.4 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]ethylmethanesulfonate
- InChI
- InChI=1S/C16H23NO7S/c1-15-11(8-9-23-25(2,21)22)13(19)17-16(15,14(20)24-15)12(18)10-6-4-3-5-7-10/h4,6,10-12,18H,3,5,7-9H2,1-2H3,(H,17,19)/t10-,11+,12+,15+,16+/m1/s1
- InChI Key
- MQCNYMXBTARDON-BFPXCNAZSA-N
- Canonical SMILES
- C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCOS(C)(=O)=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
373.4 g/mol
Computed by RDKit
- logP
-
1.3
Computed by ALOGPS
- logS
-
-2.58
Computed by ALOGPS
- Heavy Atom Count
-
25
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
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.