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

CovInDB Inhibitor

CI002826

Name

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

Molecular Formula

C₄₂H₅₇N₉O₁₁

Molecular Weight

863.42 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C42H57N9O11/c1-23(2)18-28(41(60)51-36(24(3)4)37(44)56)49-39(58)29(19-26-12-8-6-9-13-26)50-40(59)30(21-32(43)52)47-34(54)17-16-33(53)46-25(5)38(57)45-22-35(55)48-31(42(61)62)20-27-14-10-7-11-15-27/h6-17,23-25,28-31,36H,18-22H2,1-5H3,(H2,43,52)(H2,44,56)(H,45,57)(H,46,53)(H,47,54)(H,48,55)(H,49,58)(H,50,59)(H,51,60)(H,61,62)/b17-16+/t25-,28-,29-,30-,31-,36-/m0/s1

InChI Key

SHHJRILHKUJXKB-SYGAIRHISA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

863.42 g/mol

Computed by RDKit

logP

0.9

Computed by ALOGPS

logS

-5.35

Computed by ALOGPS

Heavy Atom Count

62

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

10

Computed by RDKit

Rotatable Bond Count

25

Computed by RDKit

Topological Polar Surface Area

327.18 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.