benzylN-(1-diphenoxyphosphoryl-4-guanidino-butyl)carbamate
Inhibitor information
- CovInDB Inhibitor
- CI002644
- Name
- benzylN-(1-diphenoxyphosphoryl-4-guanidino-butyl)carbamate
- Molecular Formula
- C25H29N4O5P
- Molecular Weight
- 496.19 g/mol
- Structure
-
- IUPAC Name
- benzylN-(1-diphenoxyphosphoryl-4-guanidino-butyl)carbamate
- InChI
- InChI=1S/C25H29N4O5P/c26-24(27)28-18-10-17-23(29-25(30)32-19-20-11-4-1-5-12-20)35(31,33-21-13-6-2-7-14-21)34-22-15-8-3-9-16-22/h1-9,11-16,23H,10,17-19H2,(H,29,30)(H4,26,27,28)
- InChI Key
- IVGMDANEFALECQ-UHFFFAOYSA-N
- Canonical SMILES
- N=C(N)NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
496.19 g/mol
Computed by RDKit
- logP
-
2.48
Computed by ALOGPS
- logS
-
-4.9
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
12
Computed by RDKit
- Topological Polar Surface Area
-
135.76 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
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selectivity
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