benzyl N-[(1S)-1-[(2S,4S)-2-[[(1S)-1-(2-fluoroacetyl)-4-guanidino-butyl]carbamoyl]-4-hydroxy-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
Inhibitor information
- CovInDB Inhibitor
- CI005328
- Name
- benzyl N-[(1S)-1-[(2S,4S)-2-[[(1S)-1-(2-fluoroacetyl)-4-guanidino-butyl]carbamoyl]-4-hydroxy-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
- Molecular Formula
- C25H37FN6O6
- Molecular Weight
- 536.2758611 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-1-[(2S,4S)-2-[[(1S)-1-(2-fluoroacetyl)-4-guanidino-butyl]carbamoyl]-4-hydroxy-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
- InChI
- InChI=1S/C25H37FN6O6/c1-15(2)21(31-25(37)38-14-16-7-4-3-5-8-16)23(36)32-13-17(33)11-19(32)22(35)30-18(20(34)12-26)9-6-10-29-24(27)28/h3-5,7-8,15,17-19,21,33H,6,9-14H2,1-2H3,(H,30,35)(H,31,37)(H4,27,28,29)/t17-,18-,19-,21-/m0/s1
- InChI Key
- HJZAXUZRCQCUIN-IWFBPKFRSA-N
- Canonical SMILES
- CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
536.2758611 g/mol
Computed by RDKit
- logP
-
0.67
Computed by ALOGPS
- logS
-
-1.98
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
6
Computed by RDKit
- Rotatable Bond Count
-
13
Computed by RDKit
- Topological Polar Surface Area
-
186.94 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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