methyl4-[[(1S)-1-(benzyloxycarbonylamino)pentyl]-(4-methoxycarbonylphenoxy)phosphoryl]oxybenzoate

CovInDB Inhibitor

CI003043

Name

methyl4-[[(1S)-1-(benzyloxycarbonylamino)pentyl]-(4-methoxycarbonylphenoxy)phosphoryl]oxybenzoate

Molecular Formula

C₂₉H₃₂NO₉P

Molecular Weight

569.18 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

methyl4-[[(1S)-1-(benzyloxycarbonylamino)pentyl]-(4-methoxycarbonylphenoxy)phosphoryl]oxybenzoate

InChI

InChI=1S/C29H32NO9P/c1-4-5-11-26(30-29(33)37-20-21-9-7-6-8-10-21)40(34,38-24-16-12-22(13-17-24)27(31)35-2)39-25-18-14-23(15-19-25)28(32)36-3/h6-10,12-19,26H,4-5,11,20H2,1-3H3,(H,30,33)/t26-/m0/s1

InChI Key

YMLHCGBZLOWCEF-SANMLTNESA-N

Canonical SMILES

CCCC[C@@H](NC(=O)OCc1ccccc1)P(=O)(Oc1ccc(C(=O)OC)cc1)Oc1ccc(C(=O)OC)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

569.18 g/mol

Computed by RDKit

logP

4.22

Computed by ALOGPS

logS

-6.21

Computed by ALOGPS

Heavy Atom Count

40

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

13

Computed by RDKit

Topological Polar Surface Area

126.46 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.