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

CovInDB Inhibitor

CI002933

Name

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

Molecular Formula

C₄₆H₅₈N₈O₁₀

Molecular Weight

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

InChI

InChI=1S/C46H58N8O10/c1-28(2)22-33(45(62)54-41(29(3)4)42(47)59)52-44(61)35(24-31-16-10-6-11-17-31)53-43(60)34(23-30-14-8-5-9-15-30)50-38(56)21-20-37(55)48-26-39(57)49-27-40(58)51-36(46(63)64)25-32-18-12-7-13-19-32/h5-21,28-29,33-36,41H,22-27H2,1-4H3,(H2,47,59)(H,48,55)(H,49,57)(H,50,56)(H,51,58)(H,52,61)(H,53,60)(H,54,62)(H,63,64)/b21-20+/t33-,34-,35-,36-,41-/m0/s1

InChI Key

XJIHQCLPDWWRIA-ISKKYLPMSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

882.43 g/mol

Computed by RDKit

logP

2.37

Computed by ALOGPS

logS

-5.65

Computed by ALOGPS

Heavy Atom Count

64

Computed by RDKit

Ring Count

3

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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