benzylN-[(1S)-5-amino-1-[(1R)-1-diphenoxyphosphorylisoindoline-2-carbonyl]pentyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI002613
- Name
- benzylN-[(1S)-5-amino-1-[(1R)-1-diphenoxyphosphorylisoindoline-2-carbonyl]pentyl]carbamate
- Molecular Formula
- C34H36N3O6P
- Molecular Weight
- 613.23 g/mol
- Structure
-
- IUPAC Name
- benzylN-[(1S)-5-amino-1-[(1R)-1-diphenoxyphosphorylisoindoline-2-carbonyl]pentyl]carbamate
- InChI
- InChI=1S/C34H36N3O6P/c35-23-13-12-22-31(36-34(39)41-25-26-14-4-1-5-15-26)32(38)37-24-27-16-10-11-21-30(27)33(37)44(40,42-28-17-6-2-7-18-28)43-29-19-8-3-9-20-29/h1-11,14-21,31,33H,12-13,22-25,35H2,(H,36,39)/t31-,33+/m0/s1
- InChI Key
- WGVTXAVYDDKERH-CQTOTRCISA-N
- Canonical SMILES
- NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1Cc2ccccc2[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
613.23 g/mol
Computed by RDKit
- logP
-
4.11
Computed by ALOGPS
- logS
-
-6.08
Computed by ALOGPS
- Heavy Atom Count
-
44
Computed by RDKit
- Ring Count
-
5
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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