benzylN-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-3-methyl-butyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI003017
- Name
- benzylN-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-3-methyl-butyl]carbamate
- Molecular Formula
- C29H36NO5P
- Molecular Weight
- 509.23 g/mol
- Structure
-
- IUPAC Name
- benzylN-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-3-methyl-butyl]carbamate
- InChI
- InChI=1S/C29H36NO5P/c1-20(2)16-28(30-29(31)33-19-25-10-8-7-9-11-25)36(32,34-26-17-21(3)12-14-23(26)5)35-27-18-22(4)13-15-24(27)6/h7-15,17-18,20,28H,16,19H2,1-6H3,(H,30,31)/t28-/m0/s1
- InChI Key
- RPPZHYLCSVLASJ-NDEPHWFRSA-N
- Canonical SMILES
- Cc1ccc(C)c(OP(=O)(Oc2cc(C)ccc2C)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
509.23 g/mol
Computed by RDKit
- logP
-
5.07
Computed by ALOGPS
- logS
-
-6.48
Computed by ALOGPS
- Heavy Atom Count
-
36
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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