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

CovInDB Inhibitor

CI002211

Name

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

Molecular Formula

C₃₁H₃₉N₆O₈P

Molecular Weight

654.26 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C31H39N6O8P/c1-22(35-29(40)26(20-38)36-31(41)43-21-23-12-5-2-6-13-23)28(39)37-27(18-11-19-34-30(32)33)46(42,44-24-14-7-3-8-15-24)45-25-16-9-4-10-17-25/h2-10,12-17,22,26-27,38H,11,18-21H2,1H3,(H,35,40)(H,36,41)(H,37,39)(H4,32,33,34)/t22-,26+,27?/m0/s1

InChI Key

NVXNLVNWFQMECM-FYFZKTLJSA-N

Canonical SMILES

C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(CCCN=C(N)N)P(=O)(Oc1ccccc1)Oc1ccccc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

654.26 g/mol

Computed by RDKit

logP

1.49

Computed by ALOGPS

logS

-5.14

Computed by ALOGPS

Heavy Atom Count

46

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

6

Computed by RDKit

Rotatable Bond Count

17

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.