[(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,3S)-2-(dimethylamino)-3-methyl-pentanoate

CovInDB Inhibitor

CI005673

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,3S)-2-(dimethylamino)-3-methyl-pentanoate

Molecular Formula

C₄₀H₆₂N₄O₇

Molecular Weight

710.4618503 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,3S)-2-(dimethylamino)-3-methyl-pentanoate

InChI

InChI=1S/C40H62N4O7/c1-12-28(8)37(43(9)10)40(49)51-34(22-27(6)7)39(48)42-31(20-25(2)3)38(47)41-30(23-29-16-14-13-15-17-29)18-19-35(45)44-32(21-26(4)5)33(50-11)24-36(44)46/h13-19,24-28,30-32,34,37H,12,20-23H2,1-11H3,(H,41,47)(H,42,48)/b19-18+/t28-,30+,31-,32-,34-,37-/m0/s1

InChI Key

QSXBDQVGNKRTPC-AYTGSOHGSA-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(=O)N1C(=O)C=C(OC)[C@@H]1CC(C)C)Cc1ccccc1)N(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

710.4618503 g/mol

Computed by RDKit

logP

6.438

Computed by ALOGPS

logS

-6.431

Computed by ALOGPS

Heavy Atom Count

51

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

20

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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