(2S)-2-[[2-[[(2S)-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]propanoyl]amino]acetyl]amino]-3-phenyl-propanoicacid

CovInDB Inhibitor

CI002863

Name

(2S)-2-[[2-[[(2S)-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]propanoyl]amino]acetyl]amino]-3-phenyl-propanoicacid

Molecular Formula

C₄₁H₅₆N₈O₁₀

Molecular Weight

820.41 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(2S)-2-[[2-[[(2S)-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]propanoyl]amino]acetyl]amino]-3-phenyl-propanoicacid

InChI

InChI=1S/C41H56N8O10/c1-7-24(4)35(40(57)45-26(6)38(55)48-34(23(2)3)36(42)53)49-39(56)29(20-27-14-10-8-11-15-27)46-32(51)19-18-31(50)44-25(5)37(54)43-22-33(52)47-30(41(58)59)21-28-16-12-9-13-17-28/h8-19,23-26,29-30,34-35H,7,20-22H2,1-6H3,(H2,42,53)(H,43,54)(H,44,50)(H,45,57)(H,46,51)(H,47,52)(H,48,55)(H,49,56)(H,58,59)/b19-18+/t24-,25-,26-,29-,30-,34-,35-/m0/s1

InChI Key

FDNBPNYHKLCWON-XPFHTQRDSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

820.41 g/mol

Computed by RDKit

logP

1.76

Computed by ALOGPS

logS

-5.32

Computed by ALOGPS

Heavy Atom Count

59

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.