benzyl N-[1-[[1-benzyl-2-[[1-formyl-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI006837
- Name
- benzyl N-[1-[[1-benzyl-2-[[1-formyl-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamate
- Molecular Formula
- C29H36N4O6
- Molecular Weight
- 536.2634849 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[1-[[1-benzyl-2-[[1-formyl-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamate
- InChI
- InChI=1S/C29H36N4O6/c1-19(2)25(33-29(38)39-18-21-11-7-4-8-12-21)28(37)32-24(15-20-9-5-3-6-10-20)27(36)31-23(17-34)16-22-13-14-30-26(22)35/h3-12,17,19,22-25H,13-16,18H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)
- InChI Key
- WOAWOVDMMGJUQG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)CC1CCNC1=O
- Cocrystal structures
- 7JQ1
Calculated Properties
- Molecular Weight
-
536.2634849 g/mol
Computed by RDKit
- logP
-
2.827
Computed by ALOGPS
- logS
-
-3.649
Computed by ALOGPS
- Heavy Atom Count
-
39
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
-
13
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 |
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