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

CovInDB Inhibitor

CI002792

Name

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

InChI

InChI=1S/C43H60N8O10/c1-25(2)19-30(40(57)50-31(20-26(3)4)42(59)51-38(27(5)6)39(44)56)49-41(58)32(21-28-13-9-7-10-14-28)47-35(53)18-17-34(52)45-23-36(54)46-24-37(55)48-33(43(60)61)22-29-15-11-8-12-16-29/h7-18,25-27,30-33,38H,19-24H2,1-6H3,(H2,44,56)(H,45,52)(H,46,54)(H,47,53)(H,48,55)(H,49,58)(H,50,57)(H,51,59)(H,60,61)/b18-17+/t30-,31-,32-,33-,38-/m0/s1

InChI Key

FBWRCRYYBACCOH-KCCKNQBXSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

848.44 g/mol

Computed by RDKit

logP

1.79

Computed by ALOGPS

logS

-5.42

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

25

Computed by RDKit

Topological Polar Surface Area

284.09 Ų

Computed by RDKit

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