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

C53H50N2O4 — CID 20726772

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

benzyl 2-[methyl-[1-oxo-1-(2-phenylethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate (PubChem CID 20726772) has the molecular formula C53H50N2O4 and a molecular weight of 778.99 g/mol. Its IUPAC name is benzyl 2-[methyl-[1-oxo-1-(2-phenylethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate.

Molecular Properties

• Compound Name: benzyl 2-[methyl-[1-oxo-1-(2-phenylethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate
• PubChem CID: 20726772
• Molecular Formula: C53H50N2O4
• Molecular Weight: 778.99 g/mol
• Exact Mass: 778.38
• IUPAC Name: benzyl 2-[methyl-[1-oxo-1-(2-phenylethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate
• SMILES: CN(C(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCc1ccccc1)C(C(=O)OCc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C53H50N2O4/c1-55(49(51(56)54-37-36-41-20-8-2-9-21-41)38-42-32-34-48(35-33-42)58-39-43-22-10-3-11-23-43)50(52(57)59-40-44-24-12-4-13-25-44)53(45-26-14-5-15-27-45,46-28-16-6-17-29-46)47-30-18-7-19-31-47/h2-35,49-50H,36-40H2,1H3,(H,54,56)
• InChIKey: ZTTYSVGUISBKDM-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.99
LogP ≤ 5	9.61
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-oxo-1-(2-phenylethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate?

The IUPAC name of benzyl 2-[methyl-[1-oxo-1-(2-phenylethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate (CID 20726772) is benzyl 2-[methyl-[1-oxo-1-(2-phenylethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate.

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

The canonical SMILES for benzyl 2-[methyl-[1-oxo-1-(2-phenylethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate is CN(C(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCc1ccccc1)C(C(=O)OCc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1.

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

The InChIKey is ZTTYSVGUISBKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50N2O4/c1-55(49(51(56)54-37-36-41-20-8-2-9-21-41)38-42-32-34-48(35-33-42)58-39-43-22-10-3-11-23-43)50(52(57)59-40-44-24-12-4-13-25-44)53(45-26-14-5-15-27-45,46-28-16-6-17-29-46)47-30-18-7-19-31-47/h2-35,49-50H,36-40H2,1H3,(H,54,56).

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

benzyl 2-[methyl-[1-oxo-1-(2-phenylethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate has a molecular weight of 778.99 g/mol, XLogP of 9.61, 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-oxo-1-(2-phenylethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3,3,3-triphenylpropanoate is sourced from PubChem (CID 20726772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).