(2S)-2-[[2-[[(2S)-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]propanoyl]amino]acetyl]amino]-3-phenyl-propanoicacid

CovInDB Inhibitor

CI002868

Name

(2S)-2-[[2-[[(2S)-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]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)-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]propanoyl]amino]acetyl]amino]-3-phenyl-propanoicacid

InChI

InChI=1S/C43H60N8O10/c1-24(2)20-30(41(58)51-37(26(5)6)42(59)50-36(25(3)4)38(44)55)49-40(57)31(21-28-14-10-8-11-15-28)47-34(53)19-18-33(52)46-27(7)39(56)45-23-35(54)48-32(43(60)61)22-29-16-12-9-13-17-29/h8-19,24-27,30-32,36-37H,20-23H2,1-7H3,(H2,44,55)(H,45,56)(H,46,52)(H,47,53)(H,48,54)(H,49,57)(H,50,59)(H,51,58)(H,60,61)/b19-18+/t27-,30-,31-,32-,36-,37-/m0/s1

InChI Key

PFUULGNVYXLOHJ-XCSCOZIKSA-N

Canonical SMILES

CC(C)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

1.9

Computed by ALOGPS

logS

-5.36

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

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