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

CovInDB Inhibitor

CI004050

Name

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

Molecular Formula

C₃₂H₃₆N₄O₅

Molecular Weight

556.27 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

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

InChI Key

IQDAHYYYLIDXSI-NDEPHWFRSA-N

Canonical SMILES

C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

556.27 g/mol

Computed by RDKit

logP

3.22

Computed by ALOGPS

logS

-5.06

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.