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

CovInDB Inhibitor

CI002804

Name

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

Molecular Formula

C₃₉H₅₈N₈O₁₀

Molecular Weight

798.43 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C39H58N8O10/c1-21(2)31(34(40)51)45-37(54)32(22(3)4)46-38(55)33(26-15-11-8-12-16-26)47-36(53)24(6)43-29(49)18-17-28(48)42-23(5)35(52)41-20-30(50)44-27(39(56)57)19-25-13-9-7-10-14-25/h7,9-10,13-14,17-18,21-24,26-27,31-33H,8,11-12,15-16,19-20H2,1-6H3,(H2,40,51)(H,41,52)(H,42,48)(H,43,49)(H,44,50)(H,45,54)(H,46,55)(H,47,53)(H,56,57)/b18-17+/t23-,24-,27-,31-,32-,33-/m0/s1

InChI Key

BEYABEITSJJGIE-UCZIKQNVSA-N

Canonical SMILES

CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)/C=C/C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCC1)C(C)C)C(N)=O

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

798.43 g/mol

Computed by RDKit

logP

1.42

Computed by ALOGPS

logS

-5.12

Computed by ALOGPS

Heavy Atom Count

57

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

21

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.