(2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(1S)-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-propyl]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

CI002807

Name

(2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(1S)-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-propyl]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

C₃₇H₅₆N₈O₁₀

Molecular Weight

772.41 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)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-propyl]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/C37H56N8O10/c1-9-21(6)31(36(53)44-30(20(4)5)35(52)43-29(19(2)3)32(38)49)45-34(51)23(8)41-27(47)16-15-26(46)40-22(7)33(50)39-18-28(48)42-25(37(54)55)17-24-13-11-10-12-14-24/h10-16,19-23,25,29-31H,9,17-18H2,1-8H3,(H2,38,49)(H,39,50)(H,40,46)(H,41,47)(H,42,48)(H,43,52)(H,44,53)(H,45,51)(H,54,55)/b16-15+/t21-,22-,23-,25-,29-,30-,31-/m0/s1

InChI Key

BHPKEPQWBHULDP-GMSWULSCSA-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(=O)N[C@H](C(N)=O)C(C)C)C(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

772.41 g/mol

Computed by RDKit

logP

1.14

Computed by ALOGPS

logS

-5.06

Computed by ALOGPS

Heavy Atom Count

55

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

22

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.