(2S)-1-[(2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-butanoyl]-N-[(1S)-1-(2-fluoroacetyl)-4-guanidino-butyl]pyrrolidine-2-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI005317
- Name
- (2S)-1-[(2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-butanoyl]-N-[(1S)-1-(2-fluoroacetyl)-4-guanidino-butyl]pyrrolidine-2-carboxamide
- Molecular Formula
- C24H35ClFN7O4
- Molecular Weight
- 539.2423085 g/mol
- Structure
-
- IUPAC Name
- (2S)-1-[(2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methyl-butanoyl]-N-[(1S)-1-(2-fluoroacetyl)-4-guanidino-butyl]pyrrolidine-2-carboxamide
- InChI
- InChI=1S/C24H35ClFN7O4/c1-14(2)20(32-24(37)30-16-9-7-15(25)8-10-16)22(36)33-12-4-6-18(33)21(35)31-17(19(34)13-26)5-3-11-29-23(27)28/h7-10,14,17-18,20H,3-6,11-13H2,1-2H3,(H,31,35)(H4,27,28,29)(H2,30,32,37)/t17-,18-,20-/m0/s1
- InChI Key
- JGWUCKGOSPPLRF-BJLQDIEVSA-N
- Canonical SMILES
- CC(C)[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
539.2423085 g/mol
Computed by RDKit
- logP
-
1.456
Computed by ALOGPS
- logS
-
-2.688
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
6
Computed by RDKit
- Rotatable Bond Count
-
12
Computed by RDKit
- Topological Polar Surface Area
-
169.51 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
bioactivity
| Object | Object Type | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|