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

CovInDB Inhibitor

CI002866

Name

(2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(1S)-1-benzyl-2-[[(1S)-1-[[(1S)-2-[[(1S)-1-carbamoyl-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-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)-1-[[(1S)-2-[[(1S)-1-carbamoyl-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]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/C41H56N8O10/c1-23(2)19-29(39(56)45-26(6)38(55)49-35(24(3)4)36(42)53)48-40(57)30(20-27-13-9-7-10-14-27)46-33(51)18-17-32(50)44-25(5)37(54)43-22-34(52)47-31(41(58)59)21-28-15-11-8-12-16-28/h7-18,23-26,29-31,35H,19-22H2,1-6H3,(H2,42,53)(H,43,54)(H,44,50)(H,45,56)(H,46,51)(H,47,52)(H,48,57)(H,49,55)(H,58,59)/b18-17+/t25-,26-,29-,30-,31-,35-/m0/s1

InChI Key

AOYUDGURSHWUQC-ASRSZDBCSA-N

Canonical SMILES

CC(C)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

1.54

Computed by ALOGPS

logS

-5.34

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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