benzylN-[(1S)-1-bis(4-ethylphenoxy)phosphorylbutyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI003034
- Name
- benzylN-[(1S)-1-bis(4-ethylphenoxy)phosphorylbutyl]carbamate
- Molecular Formula
- C28H34NO5P
- Molecular Weight
- 495.22 g/mol
- Structure
-
- IUPAC Name
- benzylN-[(1S)-1-bis(4-ethylphenoxy)phosphorylbutyl]carbamate
- InChI
- InChI=1S/C28H34NO5P/c1-4-10-27(29-28(30)32-21-24-11-8-7-9-12-24)35(31,33-25-17-13-22(5-2)14-18-25)34-26-19-15-23(6-3)16-20-26/h7-9,11-20,27H,4-6,10,21H2,1-3H3,(H,29,30)/t27-/m0/s1
- InChI Key
- DTOPXUKHYXUUHX-MHZLTWQESA-N
- Canonical SMILES
- CCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(CC)cc1)Oc1ccc(CC)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
495.22 g/mol
Computed by RDKit
- logP
-
5.67
Computed by ALOGPS
- logS
-
-6.34
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
-
12
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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