benzyl N-[(1S)-1-[(2S)-2-[[(1S)-1-(2-fluoroacetyl)-4-guanidino-butyl]carbamoyl]-2-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

CovInDB Inhibitor

CI005329

Name

benzyl N-[(1S)-1-[(2S)-2-[[(1S)-1-(2-fluoroacetyl)-4-guanidino-butyl]carbamoyl]-2-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

Molecular Formula

C₂₆H₃₉FN₆O₅

Molecular Weight

534.2965966 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

benzyl N-[(1S)-1-[(2S)-2-[[(1S)-1-(2-fluoroacetyl)-4-guanidino-butyl]carbamoyl]-2-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

InChI

InChI=1S/C26H39FN6O5/c1-17(2)21(32-25(37)38-16-18-9-5-4-6-10-18)22(35)33-14-8-12-26(33,3)23(36)31-19(20(34)15-27)11-7-13-30-24(28)29/h4-6,9-10,17,19,21H,7-8,11-16H2,1-3H3,(H,31,36)(H,32,37)(H4,28,29,30)/t19-,21-,26-/m0/s1

InChI Key

GIAYQDXLGLBCKC-ZVOVDXHFSA-N

Canonical SMILES

CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@@]1(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

534.2965966 g/mol

Computed by RDKit

logP

1.486

Computed by ALOGPS

logS

-2.513

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

5

Computed by RDKit

Rotatable Bond Count

13

Computed by RDKit

Topological Polar Surface Area

166.71 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.