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

CovInDB Inhibitor

CI002883

Name

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

Molecular Formula

C₃₇H₄₈N₈O₁₀

Molecular Weight

764.35 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C37H48N8O10/c1-21(2)32(33(38)50)45-35(52)23(4)42-36(53)26(17-24-11-7-5-8-12-24)44-34(51)22(3)41-29(47)16-15-28(46)39-19-30(48)40-20-31(49)43-27(37(54)55)18-25-13-9-6-10-14-25/h5-16,21-23,26-27,32H,17-20H2,1-4H3,(H2,38,50)(H,39,46)(H,40,48)(H,41,47)(H,42,53)(H,43,49)(H,44,51)(H,45,52)(H,54,55)/b16-15+/t22-,23-,26-,27-,32-/m0/s1

InChI Key

WPDWSRPPKQVNPX-YKNQZYEASA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

764.35 g/mol

Computed by RDKit

logP

0.78

Computed by ALOGPS

logS

-5.29

Computed by ALOGPS

Heavy Atom Count

55

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.

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