benzyl N-[(1S)-1-[[(1S)-3-(cyclopropylamino)-2,3-dioxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl]propyl]carbamoyl]-3-methyl-butyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI006856
- Name
- benzyl N-[(1S)-1-[[(1S)-3-(cyclopropylamino)-2,3-dioxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl]propyl]carbamoyl]-3-methyl-butyl]carbamate
- Molecular Formula
- C25H34N4O6
- Molecular Weight
- 486.2478348 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-1-[[(1S)-3-(cyclopropylamino)-2,3-dioxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl]propyl]carbamoyl]-3-methyl-butyl]carbamate
- InChI
- InChI=1S/C25H34N4O6/c1-15(2)12-20(29-25(34)35-14-16-6-4-3-5-7-16)23(32)28-19(13-17-10-11-26-22(17)31)21(30)24(33)27-18-8-9-18/h3-7,15,17-20H,8-14H2,1-2H3,(H,26,31)(H,27,33)(H,28,32)(H,29,34)/t17-,19-,20-/m0/s1
- InChI Key
- OFRZKNOAEKYJPI-IHPCNDPISA-N
- Canonical SMILES
- O=C1NCC[C@H]1C[C@@H](C(=O)C(=O)NC2CC2)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3
- Cocrystal structures
- 6XBG
Calculated Properties
- Molecular Weight
-
486.2478348 g/mol
Computed by RDKit
- logP
-
2.801
Computed by ALOGPS
- logS
-
-3.467
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
12
Computed by RDKit
- Topological Polar Surface Area
-
142.7 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.