benzylN-[(1S)-1-[(2S)-2-[[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

CovInDB Inhibitor

CI003271

Name

benzylN-[(1S)-1-[(2S)-2-[[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

Molecular Formula

C₃₆H₄₆N₃O₇PS₂

Molecular Weight

727.25 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

benzylN-[(1S)-1-[(2S)-2-[[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

InChI

InChI=1S/C36H46N3O7PS2/c1-24(2)32(37-36(42)44-23-26-11-8-7-9-12-26)35(41)39-22-10-13-31(39)33(40)38-34(25(3)4)47(43,45-27-14-18-29(48-5)19-15-27)46-28-16-20-30(49-6)21-17-28/h7-9,11-12,14-21,24-25,31-32,34H,10,13,22-23H2,1-6H3,(H,37,42)(H,38,40)/t31-,32-,34?/m0/s1

InChI Key

QSMAYVAJQKBETF-QKZQDKRESA-N

Canonical SMILES

CSc1ccc(OP(=O)(Oc2ccc(SC)cc2)C(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(C)C)cc1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

727.25 g/mol

Computed by RDKit

logP

5.34

Computed by ALOGPS

logS

-6.3

Computed by ALOGPS

Heavy Atom Count

49

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

15

Computed by RDKit

Topological Polar Surface Area

123.27 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.