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

CovInDB Inhibitor

CI005680

Name

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

Molecular Formula

C₃₇H₅₆N₄O₇

Molecular Weight

668.4149001 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C37H56N4O7/c1-11-25(6)34(40(8)9)37(46)48-31(20-24(4)5)36(45)39-28(19-23(2)3)35(44)38-26(7)17-18-32(42)41-29(30(47-10)22-33(41)43)21-27-15-13-12-14-16-27/h12-18,22-26,28-29,31,34H,11,19-21H2,1-10H3,(H,38,44)(H,39,45)/b18-17+/t25-,26-,28-,29-,31-,34-/m0/s1

InChI Key

DCWZLGBGEUHXOE-UJFKDBHOSA-N

Canonical SMILES

CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1Cc1ccccc1)N(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

668.4149001 g/mol

Computed by RDKit

logP

5.413

Computed by ALOGPS

logS

-5.983

Computed by ALOGPS

Heavy Atom Count

48

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

18

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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