[(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)-2-(dimethylamino)-3-phenyl-propanoate

CovInDB Inhibitor

CI005679

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)-2-(dimethylamino)-3-phenyl-propanoate

Molecular Formula

C₄₀H₅₄N₄O₇

Molecular Weight

702.3992501 g/mol

Structure

  Warhead   Similar Compounds

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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)-2-(dimethylamino)-3-phenyl-propanoate

InChI

InChI=1S/C40H54N4O7/c1-26(2)21-31(42-39(48)35(22-27(3)4)51-40(49)33(43(6)7)24-30-17-13-10-14-18-30)38(47)41-28(5)19-20-36(45)44-32(34(50-8)25-37(44)46)23-29-15-11-9-12-16-29/h9-20,25-28,31-33,35H,21-24H2,1-8H3,(H,41,47)(H,42,48)/b20-19+/t28-,31-,32-,33-,35-/m0/s1

InChI Key

HQHBNXAESHKMIQ-WUTGNFJJSA-N

Canonical SMILES

COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C)[C@H]1Cc1ccccc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

702.3992501 g/mol

Computed by RDKit

logP

5.392

Computed by ALOGPS

logS

-5.997

Computed by ALOGPS

Heavy Atom Count

51

Computed by RDKit

Ring Count

3

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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