benzyl 2-[methyl-[1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate

C55H54N2O4 — CID 20726770

About benzyl 2-[methyl-[1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate

benzyl 2-[methyl-[1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate (PubChem CID 20726770) has the molecular formula C55H54N2O4 and a molecular weight of 807.05 g/mol. Its IUPAC name is benzyl 2-[methyl-[1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate.

Molecular Properties

• Compound Name: benzyl 2-[methyl-[1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate
• PubChem CID: 20726770
• Molecular Formula: C55H54N2O4
• Molecular Weight: 807.05 g/mol
• Exact Mass: 806.41
• IUPAC Name: benzyl 2-[methyl-[1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate
• SMILES: CN(C(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCC(C)(C)c1ccccc1)C(C(=O)OCc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C55H54N2O4/c1-54(2,45-26-14-6-15-27-45)41-56-52(58)50(38-42-34-36-49(37-35-42)60-39-43-22-10-4-11-23-43)57(3)51(53(59)61-40-44-24-12-5-13-25-44)55(46-28-16-7-17-29-46,47-30-18-8-19-31-47)48-32-20-9-21-33-48/h4-37,50-51H,38-41H2,1-3H3,(H,56,58)
• InChIKey: JZAQPMOZAUBLKV-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.05
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[methyl-[1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate?

The IUPAC name of benzyl 2-[methyl-[1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate (CID 20726770) is benzyl 2-[methyl-[1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate.

What is the SMILES notation for benzyl 2-[methyl-[1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate?

The canonical SMILES for benzyl 2-[methyl-[1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate is CN(C(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCC(C)(C)c1ccccc1)C(C(=O)OCc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of benzyl 2-[methyl-[1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate?

The InChIKey is JZAQPMOZAUBLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54N2O4/c1-54(2,45-26-14-6-15-27-45)41-56-52(58)50(38-42-34-36-49(37-35-42)60-39-43-22-10-4-11-23-43)57(3)51(53(59)61-40-44-24-12-5-13-25-44)55(46-28-16-7-17-29-46,47-30-18-8-19-31-47)48-32-20-9-21-33-48/h4-37,50-51H,38-41H2,1-3H3,(H,56,58).

What are the key properties of benzyl 2-[methyl-[1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate?

benzyl 2-[methyl-[1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate has a molecular weight of 807.05 g/mol, XLogP of 10.35, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[methyl-[1-[(2-methyl-2-phenylpropyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate is sourced from PubChem (CID 20726770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).