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

CovInDB Inhibitor

CI002805

Name

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

Molecular Formula

C₃₅H₅₂N₈O₁₀

Molecular Weight

744.38 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,2S)-1-[[(1S)-2-[[(1S)-1-carbamoyl-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-but-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoicacid

InChI

InChI=1S/C35H52N8O10/c1-8-19(4)29(34(51)40-22(7)33(50)42-28(18(2)3)30(36)47)43-32(49)21(6)39-26(45)15-14-25(44)38-20(5)31(48)37-17-27(46)41-24(35(52)53)16-23-12-10-9-11-13-23/h9-15,18-22,24,28-29H,8,16-17H2,1-7H3,(H2,36,47)(H,37,48)(H,38,44)(H,39,45)(H,40,51)(H,41,46)(H,42,50)(H,43,49)(H,52,53)/b15-14+/t19-,20-,21-,22-,24-,28-,29-/m0/s1

InChI Key

POFNJQDTHAITJL-WOACPJNKSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

744.38 g/mol

Computed by RDKit

logP

0.73

Computed by ALOGPS

logS

-5

Computed by ALOGPS

Heavy Atom Count

53

Computed by RDKit

Ring Count

1

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

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No similar natural compounds found for this inhibitor.