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

CovInDB Inhibitor

CI002865

Name

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

Molecular Formula

C₄₃H₆₀N₈O₁₀

Molecular Weight

848.44 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)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-propyl]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/C43H60N8O10/c1-8-26(6)37(42(59)50-36(25(4)5)41(58)49-35(24(2)3)38(44)55)51-40(57)30(21-28-15-11-9-12-16-28)47-33(53)20-19-32(52)46-27(7)39(56)45-23-34(54)48-31(43(60)61)22-29-17-13-10-14-18-29/h9-20,24-27,30-31,35-37H,8,21-23H2,1-7H3,(H2,44,55)(H,45,56)(H,46,52)(H,47,53)(H,48,54)(H,49,58)(H,50,59)(H,51,57)(H,60,61)/b20-19+/t26-,27-,30-,31-,35-,36-,37-/m0/s1

InChI Key

GBXMMVIIDBHAEC-QZAJWSDMSA-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(=O)N[C@H](C(N)=O)C(C)C)C(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

848.44 g/mol

Computed by RDKit

logP

2.14

Computed by ALOGPS

logS

-5.37

Computed by ALOGPS

Heavy Atom Count

61

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

24

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.

No similar natural compounds found for this inhibitor.