benzylN-[(1R)-2-[[(1S)-2-[[1-bis(4-acetamidophenoxy)phosphoryl-2-(4-guanidinophenyl)ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamate

CovInDB Inhibitor

CI002554

Name

benzylN-[(1R)-2-[[(1S)-2-[[1-bis(4-acetamidophenoxy)phosphoryl-2-(4-guanidinophenyl)ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamate

Molecular Formula

C₃₉H₄₅N₈O₁₀P

Molecular Weight

816.3 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

benzylN-[(1R)-2-[[(1S)-2-[[1-bis(4-acetamidophenoxy)phosphoryl-2-(4-guanidinophenyl)ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamate

InChI

InChI=1S/C39H45N8O10P/c1-24(42-37(52)34(22-48)46-39(53)55-23-28-7-5-4-6-8-28)36(51)47-35(21-27-9-11-31(12-10-27)45-38(40)41)58(54,56-32-17-13-29(14-18-32)43-25(2)49)57-33-19-15-30(16-20-33)44-26(3)50/h4-20,24,34-35,48H,21-23H2,1-3H3,(H,42,52)(H,43,49)(H,44,50)(H,46,53)(H,47,51)(H4,40,41,45)/t24-,34+,35?/m0/s1

InChI Key

HYEXCVYTGASYJN-BIUOCNEMSA-N

Canonical SMILES

CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(NC(=N)N)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)OCc2ccccc2)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

816.3 g/mol

Computed by RDKit

logP

2.14

Computed by ALOGPS

logS

-4.68

Computed by ALOGPS

Heavy Atom Count

58

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

11

Computed by RDKit

Hydrogen Bond Donor Count

9

Computed by RDKit

Rotatable Bond Count

18

Computed by RDKit

Topological Polar Surface Area

272.39 Ų

Computed by RDKit

  Download

No similar natural compounds found for this inhibitor.