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

CovInDB Inhibitor

CI002867

Name

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

InChI

InChI=1S/C44H62N8O10/c1-25(2)20-31(41(58)51-32(21-26(3)4)43(60)52-38(27(5)6)39(45)56)50-42(59)33(22-29-14-10-8-11-15-29)48-36(54)19-18-35(53)47-28(7)40(57)46-24-37(55)49-34(44(61)62)23-30-16-12-9-13-17-30/h8-19,25-28,31-34,38H,20-24H2,1-7H3,(H2,45,56)(H,46,57)(H,47,53)(H,48,54)(H,49,55)(H,50,59)(H,51,58)(H,52,60)(H,61,62)/b19-18+/t28-,31-,32-,33-,34-,38-/m0/s1

InChI Key

KEVRMANKVNFJTI-ISAWPIAKSA-N

Canonical SMILES

CC(C)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

2.06

Computed by ALOGPS

logS

-5.41

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

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No similar natural compounds found for this inhibitor.