[(1S)-1-[[(1S)-1-[[(E,1S)-1-benzyl-4-[(2S)-2-isobutyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-oxo-but-2-enyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl] (2S)-2-(dimethylamino)-3-methyl-butanoate

CovInDB Inhibitor

CI005672

Name

[(1S)-1-[[(1S)-1-[[(E,1S)-1-benzyl-4-[(2S)-2-isobutyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-oxo-but-2-enyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl] (2S)-2-(dimethylamino)-3-methyl-butanoate

Molecular Formula

C₃₉H₆₀N₄O₇

Molecular Weight

696.4462003 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

[(1S)-1-[[(1S)-1-[[(E,1S)-1-benzyl-4-[(2S)-2-isobutyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-oxo-but-2-enyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl] (2S)-2-(dimethylamino)-3-methyl-butanoate

InChI

InChI=1S/C39H60N4O7/c1-24(2)19-30(41-38(47)33(21-26(5)6)50-39(48)36(27(7)8)42(9)10)37(46)40-29(22-28-15-13-12-14-16-28)17-18-34(44)43-31(20-25(3)4)32(49-11)23-35(43)45/h12-18,23-27,29-31,33,36H,19-22H2,1-11H3,(H,40,46)(H,41,47)/b18-17+/t29-,30+,31+,33+,36+/m1/s1

InChI Key

GVIHWZBKUKQYMN-GPSXOSEWSA-N

Canonical SMILES

COC1=CC(=O)N(C(=O)/C=C/[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](C(C)C)N(C)C)[C@H]1CC(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

696.4462003 g/mol

Computed by RDKit

logP

5.984

Computed by ALOGPS

logS

-6.343

Computed by ALOGPS

Heavy Atom Count

50

Computed by RDKit

Ring Count

2

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

19

Computed by RDKit

Topological Polar Surface Area

134.35 Ų

Computed by RDKit

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

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