(2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(1S)-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-3-methyl-butyl]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

CI002806

Name

(2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(1S)-2-[[(1S,2S)-1-[[(1S)-1-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-3-methyl-butyl]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

C₃₈H₅₈N₈O₁₀

Molecular Weight

786.43 g/mol

Structure

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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]-3-methyl-butyl]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/C38H58N8O10/c1-9-22(6)32(37(54)44-26(17-20(2)3)36(53)45-31(21(4)5)33(39)50)46-35(52)24(8)42-29(48)16-15-28(47)41-23(7)34(51)40-19-30(49)43-27(38(55)56)18-25-13-11-10-12-14-25/h10-16,20-24,26-27,31-32H,9,17-19H2,1-8H3,(H2,39,50)(H,40,51)(H,41,47)(H,42,48)(H,43,49)(H,44,54)(H,45,53)(H,46,52)(H,55,56)/b16-15+/t22-,23-,24-,26-,27-,31-,32-/m0/s1

InChI Key

IAKQAZDVOKPEOF-YCWOVRMUSA-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](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

786.43 g/mol

Computed by RDKit

logP

1.33

Computed by ALOGPS

logS

-5.15

Computed by ALOGPS

Heavy Atom Count

56

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

23

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.