(2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(1S)-4-amino-1-[[(1S,2S)-1-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]-4-oxo-butyl]amino]-4-oxo-but-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoicacid
Inhibitor information
- CovInDB Inhibitor
- CI002850
- Name
- (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(1S)-4-amino-1-[[(1S,2S)-1-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]-4-oxo-butyl]amino]-4-oxo-but-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoicacid
- Molecular Formula
- C40H61N9O11
- Molecular Weight
- 843.45 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(1S)-4-amino-1-[[(1S,2S)-1-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-butyl]carbamoyl]-4-oxo-butyl]amino]-4-oxo-but-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoicacid
- InChI
- InChI=1S/C40H61N9O11/c1-8-23(6)34(39(58)47-27(18-21(2)3)38(57)48-33(22(4)5)35(42)54)49-37(56)26(14-15-29(41)50)45-31(52)17-16-30(51)44-24(7)36(55)43-20-32(53)46-28(40(59)60)19-25-12-10-9-11-13-25/h9-13,16-17,21-24,26-28,33-34H,8,14-15,18-20H2,1-7H3,(H2,41,50)(H2,42,54)(H,43,55)(H,44,51)(H,45,52)(H,46,53)(H,47,58)(H,48,57)(H,49,56)(H,59,60)/b17-16+/t23-,24-,26-,27-,28-,33-,34-/m0/s1
- InChI Key
- NUGQTXIPFQHWJR-DOBRBSSXSA-N
- Canonical SMILES
- CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)/C=C/C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
843.45 g/mol
Computed by RDKit
- logP
-
0.76
Computed by ALOGPS
- logS
-
-5.12
Computed by ALOGPS
- Heavy Atom Count
-
60
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
10
Computed by RDKit
- Hydrogen Bond Donor Count
-
10
Computed by RDKit
- Rotatable Bond Count
-
26
Computed by RDKit
- Topological Polar Surface Area
-
327.18 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.