(2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(1S)-1-(acetamidomethyl)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-4-oxo-but-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoicacid

Inhibitor information

CovInDB Inhibitor
CI002838
Name
(2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(1S)-1-(acetamidomethyl)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-4-oxo-but-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoicacid
Molecular Formula
C40H61N9O11
Molecular Weight
843.45 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
(2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(1S)-1-(acetamidomethyl)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-4-oxo-but-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoicacid
InChI
InChI=1S/C40H61N9O11/c1-21(2)16-27(37(56)47-28(17-22(3)4)38(57)49-34(23(5)6)35(41)54)48-39(58)30(19-42-25(8)50)46-32(52)15-14-31(51)44-24(7)36(55)43-20-33(53)45-29(40(59)60)18-26-12-10-9-11-13-26/h9-15,21-24,27-30,34H,16-20H2,1-8H3,(H2,41,54)(H,42,50)(H,43,55)(H,44,51)(H,45,53)(H,46,52)(H,47,56)(H,48,58)(H,49,57)(H,59,60)/b15-14+/t24-,27-,28-,29-,30-,34-/m0/s1
InChI Key
BUKIKTVEGQUPGB-BBPLICONSA-N
Canonical SMILES
CC(=O)NC[C@H](NC(=O)/C=C/C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

843.45 g/mol

Computed by RDKit

logP

0.7

Computed by ALOGPS

logS

-5.06

Computed by ALOGPS

Heavy Atom Count

60

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

10

Computed by RDKit

Rotatable Bond Count

25

Computed by RDKit

Topological Polar Surface Area

313.19 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

No similar compounds in the virtual screening library found for this inhibitor.



Similar Natural compounds

No similar natural compounds found for this inhibitor.