(2S)-2-[[2-[[2-[[(E)-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-propyl]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

CI002885

Name

(2S)-2-[[2-[[2-[[(E)-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-propyl]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

C₃₉H₅₂N₈O₁₀

Molecular Weight

792.38 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]-2-methyl-propyl]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/C39H52N8O10/c1-22(2)33(35(40)52)46-38(55)34(23(3)4)47-37(54)27(18-25-12-8-6-9-13-25)45-36(53)24(5)43-30(49)17-16-29(48)41-20-31(50)42-21-32(51)44-28(39(56)57)19-26-14-10-7-11-15-26/h6-17,22-24,27-28,33-34H,18-21H2,1-5H3,(H2,40,52)(H,41,48)(H,42,50)(H,43,49)(H,44,51)(H,45,53)(H,46,55)(H,47,54)(H,56,57)/b17-16+/t24-,27-,28-,33-,34-/m0/s1

InChI Key

FPFVIFPDJILWTG-IVXVFCPWSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

792.38 g/mol

Computed by RDKit

logP

1.23

Computed by ALOGPS

logS

-5.33

Computed by ALOGPS

Heavy Atom Count

57

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

22

Computed by RDKit

Topological Polar Surface Area

284.09 Ų

Computed by RDKit

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

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