benzylN-[(1S)-1-bis(4-isopropylphenoxy)phosphoryl-3-methyl-butyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI003021
- Name
- benzylN-[(1S)-1-bis(4-isopropylphenoxy)phosphoryl-3-methyl-butyl]carbamate
- Molecular Formula
- C31H40NO5P
- Molecular Weight
- 537.26 g/mol
- Structure
-
- IUPAC Name
- benzylN-[(1S)-1-bis(4-isopropylphenoxy)phosphoryl-3-methyl-butyl]carbamate
- InChI
- InChI=1S/C31H40NO5P/c1-22(2)20-30(32-31(33)35-21-25-10-8-7-9-11-25)38(34,36-28-16-12-26(13-17-28)23(3)4)37-29-18-14-27(15-19-29)24(5)6/h7-19,22-24,30H,20-21H2,1-6H3,(H,32,33)/t30-/m0/s1
- InChI Key
- VCIJBYBXNZATDA-PMERELPUSA-N
- Canonical SMILES
- CC(C)C[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(C(C)C)cc1)Oc1ccc(C(C)C)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
537.26 g/mol
Computed by RDKit
- logP
-
5.83
Computed by ALOGPS
- logS
-
-6.54
Computed by ALOGPS
- Heavy Atom Count
-
38
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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