[2-[[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]phenyl]acetate

C39H35Cl6N3O6 — CID 87883475

About [2-[[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]phenyl]acetate

[2-[[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]phenyl]acetate (PubChem CID 87883475) has the molecular formula C39H35Cl6N3O6 and a molecular weight of 854.44 g/mol. Its IUPAC name is [2-[[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: [2-[[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]phenyl]acetate
• PubChem CID: 87883475
• Molecular Formula: C39H35Cl6N3O6
• Molecular Weight: 854.44 g/mol
• Exact Mass: 851.07
• IUPAC Name: [2-[[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]phenyl]acetate
• SMILES: O=C(CNC(=O)c1cc(Cl)c(OCc2cc(Cl)cc(NC3CCC3)c2)c(Cl)c1)OC(=O)Cc1cc(Cl)c(OCc2cc(Cl)cc(NC3CCC3)c2)c(Cl)c1
• InChI: InChI=1S/C39H35Cl6N3O6/c40-25-7-22(9-29(16-25)47-27-3-1-4-27)19-52-37-31(42)11-21(12-32(37)43)13-35(49)54-36(50)18-46-39(51)24-14-33(44)38(34(45)15-24)53-20-23-8-26(41)17-30(10-23)48-28-5-2-6-28/h7-12,14-17,27-28,47-48H,1-6,13,18-20H2,(H,46,51)
• InChIKey: SJPHFSLBSUGGKA-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.44
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]phenyl]acetate?

The IUPAC name of [2-[[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]phenyl]acetate (CID 87883475) is [2-[[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]phenyl]acetate.

What is the SMILES notation for [2-[[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]phenyl]acetate?

The canonical SMILES for [2-[[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]phenyl]acetate is O=C(CNC(=O)c1cc(Cl)c(OCc2cc(Cl)cc(NC3CCC3)c2)c(Cl)c1)OC(=O)Cc1cc(Cl)c(OCc2cc(Cl)cc(NC3CCC3)c2)c(Cl)c1.

What is the InChIKey of [2-[[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]phenyl]acetate?

The InChIKey is SJPHFSLBSUGGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35Cl6N3O6/c40-25-7-22(9-29(16-25)47-27-3-1-4-27)19-52-37-31(42)11-21(12-32(37)43)13-35(49)54-36(50)18-46-39(51)24-14-33(44)38(34(45)15-24)53-20-23-8-26(41)17-30(10-23)48-28-5-2-6-28/h7-12,14-17,27-28,47-48H,1-6,13,18-20H2,(H,46,51).

What are the key properties of [2-[[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]phenyl]acetate?

[2-[[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]phenyl]acetate has a molecular weight of 854.44 g/mol, XLogP of 10.74, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 87883475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).