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

CovInDB Inhibitor

CI002864

Name

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

Molecular Formula

C₄₄H₆₂N₈O₁₀

Molecular Weight

862.46 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C44H62N8O10/c1-8-27(6)38(43(60)50-31(21-25(2)3)41(58)51-37(26(4)5)39(45)56)52-42(59)32(22-29-15-11-9-12-16-29)48-35(54)20-19-34(53)47-28(7)40(57)46-24-36(55)49-33(44(61)62)23-30-17-13-10-14-18-30/h9-20,25-28,31-33,37-38H,8,21-24H2,1-7H3,(H2,45,56)(H,46,57)(H,47,53)(H,48,54)(H,49,55)(H,50,60)(H,51,58)(H,52,59)(H,61,62)/b20-19+/t27-,28-,31-,32-,33-,37-,38-/m0/s1

InChI Key

XIEMGUAZTJZSFW-JJWSFZHJSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

862.46 g/mol

Computed by RDKit

logP

2.27

Computed by ALOGPS

logS

-5.39

Computed by ALOGPS

Heavy Atom Count

62

Computed by RDKit

Ring Count

2

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

No similar compounds in the virtual screening library found for this inhibitor.

No similar natural compounds found for this inhibitor.