[4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide

C31H46BrN3O6 — CID 70582850

About [4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide

[4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide (PubChem CID 70582850) has the molecular formula C31H46BrN3O6 and a molecular weight of 636.63 g/mol. Its IUPAC name is [4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide.

Molecular Properties

• Compound Name: [4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide
• PubChem CID: 70582850
• Molecular Formula: C31H46BrN3O6
• Molecular Weight: 636.63 g/mol
• Exact Mass: 635.26
• IUPAC Name: [4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide
• SMILES: Br.CC(C)(CNC(=O)CNCc1ccccc1)NCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
• InChI: InChI=1S/C31H45N3O6.BrH/c1-29(2,3)27(37)39-24-15-14-22(16-25(24)40-28(38)30(4,5)6)23(35)18-34-31(7,8)20-33-26(36)19-32-17-21-12-10-9-11-13-21;/h9-16,23,32,34-35H,17-20H2,1-8H3,(H,33,36);1H
• InChIKey: QEQOSCYBRWSXAP-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 125.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.63
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide?

The IUPAC name of [4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide (CID 70582850) is [4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide.

What is the SMILES notation for [4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide?

The canonical SMILES for [4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide is Br.CC(C)(CNC(=O)CNCc1ccccc1)NCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.

What is the InChIKey of [4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide?

The InChIKey is QEQOSCYBRWSXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O6.BrH/c1-29(2,3)27(37)39-24-15-14-22(16-25(24)40-28(38)30(4,5)6)23(35)18-34-31(7,8)20-33-26(36)19-32-17-21-12-10-9-11-13-21;/h9-16,23,32,34-35H,17-20H2,1-8H3,(H,33,36);1H.

What are the key properties of [4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide?

[4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide has a molecular weight of 636.63 g/mol, XLogP of 4.48, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[1-[[2-(benzylamino)acetyl]amino]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate;hydrobromide is sourced from PubChem (CID 70582850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).