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

CovInDB Inhibitor

CI003747

Name

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

Molecular Formula

C₃₁H₃₆N₄O₆S

Molecular Weight

592.24 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C31H36N4O6S/c1-2-29(36)32-17-9-8-14-28(33-31(38)41-23-24-10-4-3-5-11-24)30(37)34-18-20-35(21-19-34)42(39,40)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,32,36)(H,33,38)/t28-/m0/s1

InChI Key

FFXRJEAGKNFGAX-NDEPHWFRSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

592.24 g/mol

Computed by RDKit

logP

3.36

Computed by ALOGPS

logS

-5.21

Computed by ALOGPS

Heavy Atom Count

42

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

12

Computed by RDKit

Topological Polar Surface Area

125.12 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.