benzylN-[(1S)-5-amino-1-(2-diphenoxyphosphorylpyrrolidine-1-carbonyl)pentyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI002606
- Name
- benzylN-[(1S)-5-amino-1-(2-diphenoxyphosphorylpyrrolidine-1-carbonyl)pentyl]carbamate
- Molecular Formula
- C30H36N3O6P
- Molecular Weight
- 565.23 g/mol
- Structure
-
- IUPAC Name
- benzylN-[(1S)-5-amino-1-(2-diphenoxyphosphorylpyrrolidine-1-carbonyl)pentyl]carbamate
- InChI
- InChI=1S/C30H36N3O6P/c31-21-11-10-19-27(32-30(35)37-23-24-13-4-1-5-14-24)29(34)33-22-12-20-28(33)40(36,38-25-15-6-2-7-16-25)39-26-17-8-3-9-18-26/h1-9,13-18,27-28H,10-12,19-23,31H2,(H,32,35)/t27-,28?/m0/s1
- InChI Key
- WGNKVNLUAVGKQK-MBMZGMDYSA-N
- Canonical SMILES
- NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
565.23 g/mol
Computed by RDKit
- logP
-
3.35
Computed by ALOGPS
- logS
-
-5.63
Computed by ALOGPS
- Heavy Atom Count
-
40
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
13
Computed by RDKit
- Topological Polar Surface Area
-
120.19 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
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selectivity
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