benzylN-[(1S)-1-bis(4-tert-butylphenoxy)phosphoryl-3-methyl-butyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI003022
- Name
- benzylN-[(1S)-1-bis(4-tert-butylphenoxy)phosphoryl-3-methyl-butyl]carbamate
- Molecular Formula
- C33H44NO5P
- Molecular Weight
- 565.3 g/mol
- Structure
-
- IUPAC Name
- benzylN-[(1S)-1-bis(4-tert-butylphenoxy)phosphoryl-3-methyl-butyl]carbamate
- InChI
- InChI=1S/C33H44NO5P/c1-24(2)22-30(34-31(35)37-23-25-12-10-9-11-13-25)40(36,38-28-18-14-26(15-19-28)32(3,4)5)39-29-20-16-27(17-21-29)33(6,7)8/h9-21,24,30H,22-23H2,1-8H3,(H,34,35)/t30-/m0/s1
- InChI Key
- XBSAFRWIALBIQV-PMERELPUSA-N
- Canonical SMILES
- CC(C)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
-
565.3 g/mol
Computed by RDKit
- logP
-
6.49
Computed by ALOGPS
- logS
-
-6.68
Computed by ALOGPS
- Heavy Atom Count
-
40
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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