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

CI005669

Name

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

C₄₃H₆₀N₄O₇

Molecular Weight

744.4462003 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

[(1S)-1-[[(1S)-1-[[(E,1R)-1-benzyl-4-[(2S)-2-benzyl-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/C43H60N4O7/c1-10-30(6)40(46(7)8)43(52)54-37(24-29(4)5)42(51)45-34(23-28(2)3)41(50)44-33(25-31-17-13-11-14-18-31)21-22-38(48)47-35(36(53-9)27-39(47)49)26-32-19-15-12-16-20-32/h11-22,27-30,33-35,37,40H,10,23-26H2,1-9H3,(H,44,50)(H,45,51)/b22-21+/t30-,33-,34-,35-,37-,40-/m0/s1

InChI Key

YUJAVMJKRUKNMF-FTVPWNHPSA-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]1Cc1ccccc1)Cc1ccccc1)N(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

744.4462003 g/mol

Computed by RDKit

logP

6.669

Computed by ALOGPS

logS

-6.719

Computed by ALOGPS

Heavy Atom Count

54

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

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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