benzylN-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylpentyl]carbamate

CovInDB Inhibitor

CI003045

Name

benzylN-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylpentyl]carbamate

Molecular Formula

C₃₃H₄₄NO₅P

Molecular Weight

565.3 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

benzylN-[(1S)-1-bis(4-tert-butylphenoxy)phosphorylpentyl]carbamate

InChI

InChI=1S/C33H44NO5P/c1-8-9-15-30(34-31(35)37-24-25-13-11-10-12-14-25)40(36,38-28-20-16-26(17-21-28)32(2,3)4)39-29-22-18-27(19-23-29)33(5,6)7/h10-14,16-23,30H,8-9,15,24H2,1-7H3,(H,34,35)/t30-/m0/s1

InChI Key

IYHGRKGRXBRONI-PMERELPUSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

565.3 g/mol

Computed by RDKit

logP

6.71

Computed by ALOGPS

logS

-6.71

Computed by ALOGPS

Heavy Atom Count

40

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

73.86 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.