N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]-4-phenyl-butanamide
Inhibitor information
- CovInDB Inhibitor
- CI007560
- Name
- N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]-4-phenyl-butanamide
- Molecular Formula
- C34H40N4O4
- Molecular Weight
- 568.3049558 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]-4-phenyl-butanamide
- InChI
- InChI=1S/C34H40N4O4/c1-2-31(39)35-21-9-8-19-30(36-32(40)20-10-14-26-12-4-3-5-13-26)34(42)38-24-22-37(23-25-38)33(41)29-18-11-16-27-15-6-7-17-28(27)29/h2-7,11-13,15-18,30H,1,8-10,14,19-25H2,(H,35,39)(H,36,40)/t30-/m0/s1
- InChI Key
- FGDZETADFOPJNH-PMERELPUSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
568.3049558 g/mol
Computed by RDKit
- logP
-
4.21
Computed by ALOGPS
- logS
-
-5.34
Computed by ALOGPS
- Heavy Atom Count
-
42
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
13
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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.