benzylN-[(1S)-1-bis(4-isopropylphenoxy)phosphorylpentyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI003044
- Name
- benzylN-[(1S)-1-bis(4-isopropylphenoxy)phosphorylpentyl]carbamate
- Molecular Formula
- C31H40NO5P
- Molecular Weight
- 537.26 g/mol
- Structure
-
- IUPAC Name
- benzylN-[(1S)-1-bis(4-isopropylphenoxy)phosphorylpentyl]carbamate
- InChI
- InChI=1S/C31H40NO5P/c1-6-7-13-30(32-31(33)35-22-25-11-9-8-10-12-25)38(34,36-28-18-14-26(15-19-28)23(2)3)37-29-20-16-27(17-21-29)24(4)5/h8-12,14-21,23-24,30H,6-7,13,22H2,1-5H3,(H,32,33)/t30-/m0/s1
- InChI Key
- VPCBWQPHROCLDS-PMERELPUSA-N
- Canonical SMILES
- CCCC[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
-
6.03
Computed by ALOGPS
- logS
-
-6.6
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
-
13
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.