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

CovInDB Inhibitor

CI002931

Name

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

Molecular Formula

C₄₂H₅₈N₈O₁₀

Molecular Weight

834.43 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]-2-methyl-propyl]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/C42H58N8O10/c1-24(2)19-29(40(57)50-37(26(5)6)41(58)49-36(25(3)4)38(43)55)48-39(56)30(20-27-13-9-7-10-14-27)46-33(52)18-17-32(51)44-22-34(53)45-23-35(54)47-31(42(59)60)21-28-15-11-8-12-16-28/h7-18,24-26,29-31,36-37H,19-23H2,1-6H3,(H2,43,55)(H,44,51)(H,45,53)(H,46,52)(H,47,54)(H,48,56)(H,49,58)(H,50,57)(H,59,60)/b18-17+/t29-,30-,31-,36-,37-/m0/s1

InChI Key

FOUBWEPIAIOSTP-RKHSQVLISA-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](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

834.43 g/mol

Computed by RDKit

logP

1.66

Computed by ALOGPS

logS

-5.38

Computed by ALOGPS

Heavy Atom Count

60

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

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