(2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(1S)-1-benzyl-2-[[(1S)-1-benzyl-2-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-4-oxo-but-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoicacid
Inhibitor information
- CovInDB Inhibitor
- CI002871
- Name
- (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(1S)-1-benzyl-2-[[(1S)-1-benzyl-2-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-4-oxo-but-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoicacid
- Molecular Formula
- C46H58N8O10
- Molecular Weight
- 882.43 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(1S)-1-benzyl-2-[[(1S)-1-benzyl-2-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-4-oxo-but-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoicacid
- InChI
- InChI=1S/C46H58N8O10/c1-27(2)39(41(47)58)53-45(62)40(28(3)4)54-44(61)34(24-31-17-11-7-12-18-31)52-43(60)33(23-30-15-9-6-10-16-30)50-37(56)22-21-36(55)49-29(5)42(59)48-26-38(57)51-35(46(63)64)25-32-19-13-8-14-20-32/h6-22,27-29,33-35,39-40H,23-26H2,1-5H3,(H2,47,58)(H,48,59)(H,49,55)(H,50,56)(H,51,57)(H,52,60)(H,53,62)(H,54,61)(H,63,64)/b22-21+/t29-,33-,34-,35-,39-,40-/m0/s1
- InChI Key
- SYFVWDIKQFBSKR-NKHQMFLMSA-N
- Canonical SMILES
- CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(N)=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
882.43 g/mol
Computed by RDKit
- logP
-
2.58
Computed by ALOGPS
- logS
-
-5.54
Computed by ALOGPS
- Heavy Atom Count
-
64
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
9
Computed by RDKit
- Rotatable Bond Count
-
24
Computed by RDKit
- Topological Polar Surface Area
-
284.09 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 |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.