benzyl (2S)-2-[[(1S)-3-[2-(2-fluorophenyl)ethylamino]-2,3-dioxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl]propyl]carbamoyl]pyrrolidine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI008157
- Name
- benzyl (2S)-2-[[(1S)-3-[2-(2-fluorophenyl)ethylamino]-2,3-dioxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl]propyl]carbamoyl]pyrrolidine-1-carboxylate
- Molecular Formula
- C29H33FN4O6
- Molecular Weight
- 552.238413 g/mol
- Structure
-
- IUPAC Name
- benzyl (2S)-2-[[(1S)-3-[2-(2-fluorophenyl)ethylamino]-2,3-dioxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl]propyl]carbamoyl]pyrrolidine-1-carboxylate
- InChI
- InChI=1S/C29H33FN4O6/c30-22-10-5-4-9-20(22)12-14-32-28(38)25(35)23(17-21-13-15-31-26(21)36)33-27(37)24-11-6-16-34(24)29(39)40-18-19-7-2-1-3-8-19/h1-5,7-10,21,23-24H,6,11-18H2,(H,31,36)(H,32,38)(H,33,37)/t21-,23-,24-/m0/s1
- InChI Key
- FMPGHUBYROVBEV-XWGVYQGASA-N
- Canonical SMILES
- O=C(NCCc1ccccc1F)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
552.238413 g/mol
Computed by RDKit
- logP
-
1.83
Computed by ALOGPS
- logS
-
-4.59
Computed by ALOGPS
- Heavy Atom Count
-
40
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
11
Computed by RDKit
- Topological Polar Surface Area
-
133.91 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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ADMET
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