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

CovInDB Inhibitor

CI002880

Name

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

Molecular Formula

C₃₆H₅₄N₈O₁₀

Molecular Weight

758.4 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)-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]acetyl]amino]acetyl]amino]-3-phenyl-propanoicacid

InChI

InChI=1S/C36H54N8O10/c1-8-21(6)31(35(52)43-30(20(4)5)34(51)42-29(19(2)3)32(37)49)44-33(50)22(7)40-26(46)15-14-25(45)38-17-27(47)39-18-28(48)41-24(36(53)54)16-23-12-10-9-11-13-23/h9-15,19-22,24,29-31H,8,16-18H2,1-7H3,(H2,37,49)(H,38,45)(H,39,47)(H,40,46)(H,41,48)(H,42,51)(H,43,52)(H,44,50)(H,53,54)/b15-14+/t21-,22-,24-,29-,30-,31-/m0/s1

InChI Key

AGTYYWSXEZROCQ-JXPAXFPISA-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(=O)N[C@H](C(N)=O)C(C)C)C(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

758.4 g/mol

Computed by RDKit

logP

0.88

Computed by ALOGPS

logS

-5.04

Computed by ALOGPS

Heavy Atom Count

54

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.