[(1S)-1-[[(1S)-1-[[(E,1S)-1-benzyl-4-[(2R)-2-benzyl-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-phenyl-propanoate

CovInDB Inhibitor

CI005670

Name

[(1S)-1-[[(1S)-1-[[(E,1S)-1-benzyl-4-[(2R)-2-benzyl-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-phenyl-propanoate

Molecular Formula

C₄₆H₅₈N₄O₇

Molecular Weight

778.4305502 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

[(1S)-1-[[(1S)-1-[[(E,1S)-1-benzyl-4-[(2R)-2-benzyl-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-phenyl-propanoate

InChI

InChI=1S/C46H58N4O7/c1-31(2)25-37(48-45(54)41(26-32(3)4)57-46(55)39(49(5)6)29-35-21-15-10-16-22-35)44(53)47-36(27-33-17-11-8-12-18-33)23-24-42(51)50-38(40(56-7)30-43(50)52)28-34-19-13-9-14-20-34/h8-24,30-32,36-39,41H,25-29H2,1-7H3,(H,47,53)(H,48,54)/b24-23+/t36-,37+,38-,39+,41+/m1/s1

InChI Key

BHJRNQHHESSIHC-AZGOUGITSA-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](Cc2ccccc2)N(C)C)[C@@H]1Cc1ccccc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

778.4305502 g/mol

Computed by RDKit

logP

6.626

Computed by ALOGPS

logS

-6.564

Computed by ALOGPS

Heavy Atom Count

57

Computed by RDKit

Ring Count

4

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.

  Download