[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrobromide

C32H46BrN3O8 — CID 20560205

About [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrobromide

[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrobromide (PubChem CID 20560205) has the molecular formula C32H46BrN3O8 and a molecular weight of 680.64 g/mol. Its IUPAC name is [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrobromide.

Molecular Properties

• Compound Name: [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrobromide
• PubChem CID: 20560205
• Molecular Formula: C32H46BrN3O8
• Molecular Weight: 680.64 g/mol
• Exact Mass: 679.25
• IUPAC Name: [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrobromide
• SMILES: Br.CC(C)(CNC(=O)CNC(=O)COc1ccccc1)NCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
• InChI: InChI=1S/C32H45N3O8.BrH/c1-30(2,3)28(39)42-24-15-14-21(16-25(24)43-29(40)31(4,5)6)23(36)17-35-32(7,8)20-34-26(37)18-33-27(38)19-41-22-12-10-9-11-13-22;/h9-16,23,35-36H,17-20H2,1-8H3,(H,33,38)(H,34,37);1H
• InChIKey: ZVFALFZELUSMNU-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.64
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrobromide?

The IUPAC name of [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrobromide (CID 20560205) is [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrobromide.

What is the SMILES notation for [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrobromide?

The canonical SMILES for [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrobromide is Br.CC(C)(CNC(=O)CNC(=O)COc1ccccc1)NCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.

What is the InChIKey of [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrobromide?

The InChIKey is ZVFALFZELUSMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O8.BrH/c1-30(2,3)28(39)42-24-15-14-21(16-25(24)43-29(40)31(4,5)6)23(36)17-35-32(7,8)20-34-26(37)18-33-27(38)19-41-22-12-10-9-11-13-22;/h9-16,23,35-36H,17-20H2,1-8H3,(H,33,38)(H,34,37);1H.

What are the key properties of [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrobromide?

[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrobromide has a molecular weight of 680.64 g/mol, XLogP of 3.88, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-[[2-methyl-1-[[2-[(2-phenoxyacetyl)amino]acetyl]amino]propan-2-yl]amino]ethyl]phenyl] 2,2-dimethylpropanoate;hydrobromide is sourced from PubChem (CID 20560205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).