benzylN-[(1S)-1-bis(3,4,5-trimethylphenoxy)phosphorylbutyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI003036
- Name
- benzylN-[(1S)-1-bis(3,4,5-trimethylphenoxy)phosphorylbutyl]carbamate
- Molecular Formula
- C30H38NO5P
- Molecular Weight
- 523.25 g/mol
- Structure
-
- IUPAC Name
- benzylN-[(1S)-1-bis(3,4,5-trimethylphenoxy)phosphorylbutyl]carbamate
- InChI
- InChI=1S/C30H38NO5P/c1-8-12-29(31-30(32)34-19-26-13-10-9-11-14-26)37(33,35-27-15-20(2)24(6)21(3)16-27)36-28-17-22(4)25(7)23(5)18-28/h9-11,13-18,29H,8,12,19H2,1-7H3,(H,31,32)/t29-/m0/s1
- InChI Key
- CXBDYYWIENALHL-LJAQVGFWSA-N
- Canonical SMILES
- CCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1cc(C)c(C)c(C)c1)Oc1cc(C)c(C)c(C)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
523.25 g/mol
Computed by RDKit
- logP
-
5.4
Computed by ALOGPS
- logS
-
-6.62
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
-
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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