benzylN-[(1S)-1-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]carbamate

CovInDB Inhibitor

CI003854

Name

benzylN-[(1S)-1-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]carbamate

Molecular Formula

C₃₂H₃₆N₄O₅

Molecular Weight

556.27 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

benzylN-[(1S)-1-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]carbamate

InChI

InChI=1S/C32H36N4O5/c1-2-29(37)33-17-9-8-14-28(34-32(40)41-23-24-10-4-3-5-11-24)31(39)36-20-18-35(19-21-36)30(38)27-16-15-25-12-6-7-13-26(25)22-27/h2-7,10-13,15-16,22,28H,1,8-9,14,17-21,23H2,(H,33,37)(H,34,40)/t28-/m0/s1

InChI Key

LCWXTWXQACZEKA-NDEPHWFRSA-N

Canonical SMILES

C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2ccc3ccccc3c2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

556.27 g/mol

Computed by RDKit

logP

3.25

Computed by ALOGPS

logS

-5.08

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

108.05 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.