(3aR,6aS)-N-(1,2-benzoxazol-3-yl)-2-[(3-phenoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

CovInDB Inhibitor

CI006349

Name

(3aR,6aS)-N-(1,2-benzoxazol-3-yl)-2-[(3-phenoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

Molecular Formula

C₂₇H₂₆N₄O₃

Molecular Weight

454.2004907 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(3aR,6aS)-N-(1,2-benzoxazol-3-yl)-2-[(3-phenoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

InChI

InChI=1S/C27H26N4O3/c32-27(28-26-24-11-4-5-12-25(24)34-29-26)31-17-20-15-30(16-21(20)18-31)14-19-7-6-10-23(13-19)33-22-8-2-1-3-9-22/h1-13,20-21H,14-18H2,(H,28,29,32)/t20-,21+

InChI Key

MNWMZSHCGKEXJR-OYRHEFFESA-N

Canonical SMILES

O=C(Nc1noc2ccccc12)N1C[C@@H]2CN(Cc3cccc(Oc4ccccc4)c3)C[C@@H]2C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

454.2004907 g/mol

Computed by RDKit

logP

4.47

Computed by ALOGPS

logS

-5.132

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

70.84 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.