benzylN-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI002989
- Name
- benzylN-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate
- Molecular Formula
- C30H38NO5P
- Molecular Weight
- 523.25 g/mol
- Structure
-
- IUPAC Name
- benzylN-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylethyl]carbamate
- InChI
- InChI=1S/C30H38NO5P/c1-22(31-28(32)34-21-23-11-9-8-10-12-23)37(33,35-26-17-13-24(14-18-26)29(2,3)4)36-27-19-15-25(16-20-27)30(5,6)7/h8-20,22H,21H2,1-7H3,(H,31,32)/t22-/m0/s1
- InChI Key
- BCVQSNPEJKFHSP-QFIPXVFZSA-N
- Canonical SMILES
- C[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1ccc(C(C)(C)C)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
523.25 g/mol
Computed by RDKit
- logP
-
6.02
Computed by ALOGPS
- logS
-
-6.54
Computed by ALOGPS
- Heavy Atom Count
-
37
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
-
8
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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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.