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

CovInDB Inhibitor

CI002849

Name

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

Molecular Formula

C₃₇H₅₅N₉O₁₁

Molecular Weight

801.4 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C37H55N9O11/c1-7-20(4)31(36(55)42-22(6)34(53)45-30(19(2)3)32(39)51)46-35(54)24(13-14-26(38)47)43-28(49)16-15-27(48)41-21(5)33(52)40-18-29(50)44-25(37(56)57)17-23-11-9-8-10-12-23/h8-12,15-16,19-22,24-25,30-31H,7,13-14,17-18H2,1-6H3,(H2,38,47)(H2,39,51)(H,40,52)(H,41,48)(H,42,55)(H,43,49)(H,44,50)(H,45,53)(H,46,54)(H,56,57)/b16-15+/t20-,21-,22-,24-,25-,30-,31-/m0/s1

InChI Key

ABFOTJGHCOJMGY-YPCTZVKXSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

801.4 g/mol

Computed by RDKit

logP

0.2

Computed by ALOGPS

logS

-5.03

Computed by ALOGPS

Heavy Atom Count

57

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

10

Computed by RDKit

Hydrogen Bond Donor Count

10

Computed by RDKit

Rotatable Bond Count

24

Computed by RDKit

Topological Polar Surface Area

327.18 Ų

Computed by RDKit

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

No similar natural compounds found for this inhibitor.