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

CovInDB Inhibitor

CI002927

Name

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

InChI

InChI=1S/C40H54N8O10/c1-6-24(4)35(39(56)44-25(5)37(54)47-34(23(2)3)36(41)53)48-38(55)28(19-26-13-9-7-10-14-26)45-31(50)18-17-30(49)42-21-32(51)43-22-33(52)46-29(40(57)58)20-27-15-11-8-12-16-27/h7-18,23-25,28-29,34-35H,6,19-22H2,1-5H3,(H2,41,53)(H,42,49)(H,43,51)(H,44,56)(H,45,50)(H,46,52)(H,47,54)(H,48,55)(H,57,58)/b18-17+/t24-,25-,28-,29-,34-,35-/m0/s1

InChI Key

QLDJUJBFRKNUMD-BWUMEVBOSA-N

Canonical SMILES

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

1.55

Computed by ALOGPS

logS

-5.31

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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No similar natural compounds found for this inhibitor.