benzylN-[(1S)-1-[(2S)-2-[[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methylsulfanyl-propyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI003275
- Name
- benzylN-[(1S)-1-[(2S)-2-[[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methylsulfanyl-propyl]carbamate
- Molecular Formula
- C36H46N3O7PS3
- Molecular Weight
- 759.22 g/mol
- Structure
-
- IUPAC Name
- benzylN-[(1S)-1-[(2S)-2-[[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methylsulfanyl-propyl]carbamate
- InChI
- InChI=1S/C36H46N3O7PS3/c1-25(2)34(47(43,45-27-13-17-29(49-4)18-14-27)46-28-15-19-30(50-5)20-16-28)38-33(40)32-12-9-22-39(32)35(41)31(21-23-48-3)37-36(42)44-24-26-10-7-6-8-11-26/h6-8,10-11,13-20,25,31-32,34H,9,12,21-24H2,1-5H3,(H,37,42)(H,38,40)/t31-,32-,34?/m0/s1
- InChI Key
- UMULBALEHDEDRF-QKZQDKRESA-N
- Canonical SMILES
- CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
759.22 g/mol
Computed by RDKit
- logP
-
4.73
Computed by ALOGPS
- logS
-
-6.43
Computed by ALOGPS
- Heavy Atom Count
-
50
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
10
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
17
Computed by RDKit
- Topological Polar Surface Area
-
123.27 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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