methyl4-[[(1S)-1-(benzyloxycarbonylamino)butyl]-(4-methoxycarbonylphenoxy)phosphoryl]oxybenzoate
Inhibitor information
- CovInDB Inhibitor
- CI003039
- Name
- methyl4-[[(1S)-1-(benzyloxycarbonylamino)butyl]-(4-methoxycarbonylphenoxy)phosphoryl]oxybenzoate
- Molecular Formula
- C28H30NO9P
- Molecular Weight
- 555.17 g/mol
- Structure
-
- IUPAC Name
- methyl4-[[(1S)-1-(benzyloxycarbonylamino)butyl]-(4-methoxycarbonylphenoxy)phosphoryl]oxybenzoate
- InChI
- InChI=1S/C28H30NO9P/c1-4-8-25(29-28(32)36-19-20-9-6-5-7-10-20)39(33,37-23-15-11-21(12-16-23)26(30)34-2)38-24-17-13-22(14-18-24)27(31)35-3/h5-7,9-18,25H,4,8,19H2,1-3H3,(H,29,32)/t25-/m0/s1
- InChI Key
- MUFZGKWXBTXNQQ-VWLOTQADSA-N
- Canonical SMILES
- CCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(C(=O)OC)cc1)Oc1ccc(C(=O)OC)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
555.17 g/mol
Computed by RDKit
- logP
-
3.98
Computed by ALOGPS
- logS
-
-6.13
Computed by ALOGPS
- Heavy Atom Count
-
39
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
12
Computed by RDKit
- Topological Polar Surface Area
-
126.46 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 |
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