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

CovInDB Inhibitor

CI002878

Name

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

Molecular Formula

C₃₄H₅₀N₈O₁₀

Molecular Weight

730.36 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,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]acetyl]amino]acetyl]amino]-3-phenyl-propanoicacid

InChI

InChI=1S/C34H50N8O10/c1-7-19(4)29(33(50)39-21(6)32(49)41-28(18(2)3)30(35)47)42-31(48)20(5)38-25(44)14-13-24(43)36-16-26(45)37-17-27(46)40-23(34(51)52)15-22-11-9-8-10-12-22/h8-14,18-21,23,28-29H,7,15-17H2,1-6H3,(H2,35,47)(H,36,43)(H,37,45)(H,38,44)(H,39,50)(H,40,46)(H,41,49)(H,42,48)(H,51,52)/b14-13+/t19-,20-,21-,23-,28-,29-/m0/s1

InChI Key

HSMJRTXZEVBJBW-XRWFTKGMSA-N

Canonical SMILES

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

730.36 g/mol

Computed by RDKit

logP

0.5

Computed by ALOGPS

logS

-4.96

Computed by ALOGPS

Heavy Atom Count

52

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.