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

CovInDB Inhibitor

CI003767

Name

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

Molecular Formula

C₂₉H₃₆N₄O₅

Molecular Weight

520.27 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C29H36N4O5/c1-2-26(34)30-16-10-9-15-25(31-29(37)38-22-24-13-7-4-8-14-24)28(36)33-19-17-32(18-20-33)27(35)21-23-11-5-3-6-12-23/h2-8,11-14,25H,1,9-10,15-22H2,(H,30,34)(H,31,37)/t25-/m0/s1

InChI Key

PTHKGENEOCFHRZ-VWLOTQADSA-N

Canonical SMILES

C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)Cc2ccccc2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

520.27 g/mol

Computed by RDKit

logP

2.46

Computed by ALOGPS

logS

-4.54

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

12

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.