2,2-dimethyl-N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]propanamide
Inhibitor information
- CovInDB Inhibitor
- CI007547
- Name
- 2,2-dimethyl-N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]propanamide
- Molecular Formula
- C29H38N4O4
- Molecular Weight
- 506.2893057 g/mol
- Structure
-
- IUPAC Name
- 2,2-dimethyl-N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]propanamide
- InChI
- InChI=1S/C29H38N4O4/c1-5-25(34)30-16-9-8-15-24(31-28(37)29(2,3)4)27(36)33-19-17-32(18-20-33)26(35)23-14-10-12-21-11-6-7-13-22(21)23/h5-7,10-14,24H,1,8-9,15-20H2,2-4H3,(H,30,34)(H,31,37)/t24-/m0/s1
- InChI Key
- QFKBVIBMZZWYQU-DEOSSOPVSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)C(C)(C)C)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
506.2893057 g/mol
Computed by RDKit
- logP
-
3.21
Computed by ALOGPS
- logS
-
-4.72
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
98.82 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.