benzyl N-[(1S,2R)-2-tert-butoxy-1-[[(1S)-1-[[(1S)-1-formyl-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]propyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI007862
- Name
- benzyl N-[(1S,2R)-2-tert-butoxy-1-[[(1S)-1-[[(1S)-1-formyl-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]propyl]carbamate
- Molecular Formula
- C29H44N4O7
- Molecular Weight
- 560.3209997 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S,2R)-2-tert-butoxy-1-[[(1S)-1-[[(1S)-1-formyl-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]propyl]carbamate
- InChI
- InChI=1S/C29H44N4O7/c1-18(2)14-23(26(36)31-22(16-34)15-21-12-13-30-25(21)35)32-27(37)24(19(3)40-29(4,5)6)33-28(38)39-17-20-10-8-7-9-11-20/h7-11,16,18-19,21-24H,12-15,17H2,1-6H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t19-,21+,22+,23+,24+/m1/s1
- InChI Key
- GTBAQTKMASRCMG-FFYZIMEISA-N
- Canonical SMILES
- CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
560.3209997 g/mol
Computed by RDKit
- logP
-
1.95
Computed by ALOGPS
- logS
-
-4.57
Computed by ALOGPS
- Heavy Atom Count
-
40
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
14
Computed by RDKit
- Topological Polar Surface Area
-
151.93 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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