methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate

C34H34BrNO7 — CID 58718064

About methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate

methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate (PubChem CID 58718064) has the molecular formula C34H34BrNO7 and a molecular weight of 648.55 g/mol. Its IUPAC name is methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
• PubChem CID: 58718064
• Molecular Formula: C34H34BrNO7
• Molecular Weight: 648.55 g/mol
• Exact Mass: 647.15
• IUPAC Name: methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
• SMILES: COCCOCCOc1ccc(Br)cc1C(=O)N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)OC
• InChI: InChI=1S/C34H34BrNO7/c1-39-18-19-41-20-21-42-31-17-16-26(35)23-29(31)33(37)36-30(34(38)40-2)22-24-12-14-25(15-13-24)28-10-6-7-11-32(28)43-27-8-4-3-5-9-27/h3-17,23,30H,18-22H2,1-2H3,(H,36,37)/t30-/m0/s1
• InChIKey: RVHOCSMOLDGQBZ-PMERELPUSA-N
• XLogP: 6.46
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.55
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate (CID 58718064) is methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate is COCCOCCOc1ccc(Br)cc1C(=O)N[C@@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?

The InChIKey is RVHOCSMOLDGQBZ-PMERELPUSA-N. The full InChI is InChI=1S/C34H34BrNO7/c1-39-18-19-41-20-21-42-31-17-16-26(35)23-29(31)33(37)36-30(34(38)40-2)22-24-12-14-25(15-13-24)28-10-6-7-11-32(28)43-27-8-4-3-5-9-27/h3-17,23,30H,18-22H2,1-2H3,(H,36,37)/t30-/m0/s1.

What are the key properties of methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate?

methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate has a molecular weight of 648.55 g/mol, XLogP of 6.46, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate is sourced from PubChem (CID 58718064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).