benzyl (2S)-2-[[(1S)-3-[2-(2-methoxyphenyl)ethylamino]-2,3-dioxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl]propyl]carbamoyl]pyrrolidine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI008158
- Name
- benzyl (2S)-2-[[(1S)-3-[2-(2-methoxyphenyl)ethylamino]-2,3-dioxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl]propyl]carbamoyl]pyrrolidine-1-carboxylate
- Molecular Formula
- C30H36N4O7
- Molecular Weight
- 564.2583995 g/mol
- Structure
-
- IUPAC Name
- benzyl (2S)-2-[[(1S)-3-[2-(2-methoxyphenyl)ethylamino]-2,3-dioxo-1-[[(3S)-2-oxopyrrolidin-3-yl]methyl]propyl]carbamoyl]pyrrolidine-1-carboxylate
- InChI
- InChI=1S/C30H36N4O7/c1-40-25-12-6-5-10-21(25)13-15-32-29(38)26(35)23(18-22-14-16-31-27(22)36)33-28(37)24-11-7-17-34(24)30(39)41-19-20-8-3-2-4-9-20/h2-6,8-10,12,22-24H,7,11,13-19H2,1H3,(H,31,36)(H,32,38)(H,33,37)/t22-,23-,24-/m0/s1
- InChI Key
- MCNADLGJJOBHNK-HJOGWXRNSA-N
- Canonical SMILES
- COc1ccccc1CCNC(=O)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
-
564.2583995 g/mol
Computed by RDKit
- logP
-
1.84
Computed by ALOGPS
- logS
-
-4.34
Computed by ALOGPS
- Heavy Atom Count
-
41
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
12
Computed by RDKit
- Topological Polar Surface Area
-
143.14 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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ADMET
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