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

CovInDB Inhibitor

CI002884

Name

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

Molecular Formula

C₄₀H₅₄N₈O₁₀

Molecular Weight

806.4 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C40H54N8O10/c1-23(2)18-28(39(56)48-35(24(3)4)36(41)53)47-38(55)29(19-26-12-8-6-9-13-26)46-37(54)25(5)44-32(50)17-16-31(49)42-21-33(51)43-22-34(52)45-30(40(57)58)20-27-14-10-7-11-15-27/h6-17,23-25,28-30,35H,18-22H2,1-5H3,(H2,41,53)(H,42,49)(H,43,51)(H,44,50)(H,45,52)(H,46,54)(H,47,55)(H,48,56)(H,57,58)/b17-16+/t25-,28-,29-,30-,35-/m0/s1

InChI Key

JKECRPHNNQZDKD-DMUBQQSYSA-N

Canonical SMILES

CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)/C=C/C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@H](C(N)=O)C(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

806.4 g/mol

Computed by RDKit

logP

1.36

Computed by ALOGPS

logS

-5.32

Computed by ALOGPS

Heavy Atom Count

58

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

9

Computed by RDKit

Rotatable Bond Count

23

Computed by RDKit

Topological Polar Surface Area

284.09 Ų

Computed by RDKit

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