(2S)-N-[(1S)-1-(2-fluoroacetyl)-4-guanidino-butyl]-1-[(2S)-3-methyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI005316
- Name
- (2S)-N-[(1S)-1-(2-fluoroacetyl)-4-guanidino-butyl]-1-[(2S)-3-methyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide
- Molecular Formula
- C24H36FN7O4
- Molecular Weight
- 505.2812809 g/mol
- Structure
-
- IUPAC Name
- (2S)-N-[(1S)-1-(2-fluoroacetyl)-4-guanidino-butyl]-1-[(2S)-3-methyl-2-(phenylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide
- InChI
- InChI=1S/C24H36FN7O4/c1-15(2)20(31-24(36)29-16-8-4-3-5-9-16)22(35)32-13-7-11-18(32)21(34)30-17(19(33)14-25)10-6-12-28-23(26)27/h3-5,8-9,15,17-18,20H,6-7,10-14H2,1-2H3,(H,30,34)(H4,26,27,28)(H2,29,31,36)/t17-,18-,20-/m0/s1
- InChI Key
- IHYHRZQJSFZBPX-BJLQDIEVSA-N
- Canonical SMILES
- CC(C)[C@H](NC(=O)Nc1ccccc1)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
-
505.2812809 g/mol
Computed by RDKit
- logP
-
0.657
Computed by ALOGPS
- logS
-
-2.291
Computed by ALOGPS
- Heavy Atom Count
-
36
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
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bioactivity
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