benzylN-[(1R)-2-[[(1S)-2-[[diphenoxyphosphoryl-[4-(guanidinomethyl)cyclohexyl]methyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamate

CovInDB Inhibitor

CI003363

Name

benzylN-[(1R)-2-[[(1S)-2-[[diphenoxyphosphoryl-[4-(guanidinomethyl)cyclohexyl]methyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamate

Molecular Formula

C₃₅H₄₅N₆O₈P

Molecular Weight

708.3 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

benzylN-[(1R)-2-[[(1S)-2-[[diphenoxyphosphoryl-[4-(guanidinomethyl)cyclohexyl]methyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamate

InChI

InChI=1S/C35H45N6O8P/c1-24(39-32(44)30(22-42)40-35(45)47-23-26-11-5-2-6-12-26)31(43)41-33(27-19-17-25(18-20-27)21-38-34(36)37)50(46,48-28-13-7-3-8-14-28)49-29-15-9-4-10-16-29/h2-16,24-25,27,30,33,42H,17-23H2,1H3,(H,39,44)(H,40,45)(H,41,43)(H4,36,37,38)/t24-,25-,27-,30+,33?/m0/s1

InChI Key

PKHDOZLZJAQESM-DIZJLSPDSA-N

Canonical SMILES

C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC([C@H]1CC[C@H](CN=C(N)N)CC1)P(=O)(Oc1ccccc1)Oc1ccccc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

708.3 g/mol

Computed by RDKit

logP

2.31

Computed by ALOGPS

logS

-5.46

Computed by ALOGPS

Heavy Atom Count

50

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

6

Computed by RDKit

Rotatable Bond Count

16

Computed by RDKit

Topological Polar Surface Area

216.69 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.