(2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-but-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoicacid
Inhibitor information
- CovInDB Inhibitor
- CI002812
- Name
- (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-but-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoicacid
- Molecular Formula
- C40H54N8O10
- Molecular Weight
- 806.4 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-but-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoicacid
- InChI
- InChI=1S/C40H54N8O10/c1-22(2)33(35(41)52)47-39(56)34(23(3)4)48-38(55)28(19-26-13-9-7-10-14-26)46-37(54)25(6)44-31(50)18-17-30(49)43-24(5)36(53)42-21-32(51)45-29(40(57)58)20-27-15-11-8-12-16-27/h7-18,22-25,28-29,33-34H,19-21H2,1-6H3,(H2,41,52)(H,42,53)(H,43,49)(H,44,50)(H,45,51)(H,46,54)(H,47,56)(H,48,55)(H,57,58)/b18-17+/t24-,25-,28-,29-,33-,34-/m0/s1
- InChI Key
- YBZGNCNXWMZLIU-MDSRYCMFSA-N
- Canonical SMILES
- CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)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
-
806.4 g/mol
Computed by RDKit
- logP
-
1.39
Computed by ALOGPS
- logS
-
-5.3
Computed by ALOGPS
- Heavy Atom Count
-
58
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
9
Computed by RDKit
- Rotatable Bond Count
-
22
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.