2-(3-aminophenoxy)-N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide

C42H40N4O5 — CID 11621704

About 2-(3-aminophenoxy)-N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide

2-(3-aminophenoxy)-N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide (PubChem CID 11621704) has the molecular formula C42H40N4O5 and a molecular weight of 680.81 g/mol. Its IUPAC name is 2-(3-aminophenoxy)-N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-aminophenoxy)-N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide
• PubChem CID: 11621704
• Molecular Formula: C42H40N4O5
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.30
• IUPAC Name: 2-(3-aminophenoxy)-N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)COc2cccc(N)c2)Nc2ccccc2C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C42H40N4O5/c1-29-38(46-42(51-29)32-13-6-3-7-14-32)23-24-49-35-21-19-30(20-22-35)25-34(27-44-40(47)28-50-36-16-10-15-33(43)26-36)45-39-18-9-8-17-37(39)41(48)31-11-4-2-5-12-31/h2-22,26,34,45H,23-25,27-28,43H2,1H3,(H,44,47)/t34-/m0/s1
• InChIKey: XXJDYPCYPZFJJK-UMSFTDKQSA-N
• XLogP: 7.30
• TPSA: 128.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenoxy)-N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide?

The IUPAC name of 2-(3-aminophenoxy)-N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide (CID 11621704) is 2-(3-aminophenoxy)-N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide.

What is the SMILES notation for 2-(3-aminophenoxy)-N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide?

The canonical SMILES for 2-(3-aminophenoxy)-N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide is Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)COc2cccc(N)c2)Nc2ccccc2C(=O)c2ccccc2)cc1.

What is the InChIKey of 2-(3-aminophenoxy)-N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide?

The InChIKey is XXJDYPCYPZFJJK-UMSFTDKQSA-N. The full InChI is InChI=1S/C42H40N4O5/c1-29-38(46-42(51-29)32-13-6-3-7-14-32)23-24-49-35-21-19-30(20-22-35)25-34(27-44-40(47)28-50-36-16-10-15-33(43)26-36)45-39-18-9-8-17-37(39)41(48)31-11-4-2-5-12-31/h2-22,26,34,45H,23-25,27-28,43H2,1H3,(H,44,47)/t34-/m0/s1.

What are the key properties of 2-(3-aminophenoxy)-N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide?

2-(3-aminophenoxy)-N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide has a molecular weight of 680.81 g/mol, XLogP of 7.30, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminophenoxy)-N-[(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propyl]acetamide is sourced from PubChem (CID 11621704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).