Ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Inhibitor information
- CovInDB Inhibitor
- CI000238
- Name
- Ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
- Molecular Formula
- C33H42N4O7
- Molecular Weight
- 606.7 g/mol
- Structure
-
- IUPAC Name
- ethyl(E,4S)-4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
- InChI
- InChI=1S/C33H42N4O7/c1-4-43-28(38)16-15-26(20-25-17-18-34-30(25)39)35-31(40)27(19-23-11-7-5-8-12-23)36-32(41)29(22(2)3)37-33(42)44-21-24-13-9-6-10-14-24/h5-16,22,25-27,29H,4,17-21H2,1-3H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b16-15+/t25-,26+,27-,29-/m0/s1
- InChI Key
- MQOSRSSZYUXZNH-XFFCECHOSA-N
- Canonical SMILES
- CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
606.7 g/mol
Computed by RDKit
- logP
-
2.39
Computed by ALOGPS
- logS
-
-5.29
Computed by ALOGPS
- Heavy Atom Count
-
44
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
15
Computed by RDKit
- Topological Polar Surface Area
-
151.93 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 |
|---|