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

CovInDB Inhibitor

CI005302

Name

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

InChI

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

InChI Key

AZFISXVARSLZRE-ONTIZHBOSA-N

Canonical SMILES

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

1.275

Computed by ALOGPS

logS

-2.225

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

4

Computed by RDKit

Rotatable Bond Count

13

Computed by RDKit

Topological Polar Surface Area

157.92 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.