benzylN-[(1S)-1-bis(2,3-dimethylphenoxy)phosphorylbutyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI003033
- Name
- benzylN-[(1S)-1-bis(2,3-dimethylphenoxy)phosphorylbutyl]carbamate
- Molecular Formula
- C28H34NO5P
- Molecular Weight
- 495.22 g/mol
- Structure
-
- IUPAC Name
- benzylN-[(1S)-1-bis(2,3-dimethylphenoxy)phosphorylbutyl]carbamate
- InChI
- InChI=1S/C28H34NO5P/c1-6-12-27(29-28(30)32-19-24-15-8-7-9-16-24)35(31,33-25-17-10-13-20(2)22(25)4)34-26-18-11-14-21(3)23(26)5/h7-11,13-18,27H,6,12,19H2,1-5H3,(H,29,30)/t27-/m0/s1
- InChI Key
- RDGAVLLJIOFCCY-MHZLTWQESA-N
- Canonical SMILES
- CCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1cccc(C)c1C)Oc1cccc(C)c1C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
495.22 g/mol
Computed by RDKit
- logP
-
5.02
Computed by ALOGPS
- logS
-
-6.41
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
73.86 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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