2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid

C35H29F3N2O9 — CID 152595957

About 2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid

2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid (PubChem CID 152595957) has the molecular formula C35H29F3N2O9 and a molecular weight of 678.62 g/mol. Its IUPAC name is 2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
• PubChem CID: 152595957
• Molecular Formula: C35H29F3N2O9
• Molecular Weight: 678.62 g/mol
• Exact Mass: 678.18
• IUPAC Name: 2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
• SMILES: COCNC(=O)c1cc(CC(=O)OCC(C(=O)O)(C(=O)O)c2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C35H29F3N2O9/c1-48-20-39-30(42)27-17-21(18-29(41)49-19-34(32(44)45,33(46)47)23-7-3-2-4-8-23)11-16-28(27)40-31(43)26-10-6-5-9-25(26)22-12-14-24(15-13-22)35(36,37)38/h2-17H,18-20H2,1H3,(H,39,42)(H,40,43)(H,44,45)(H,46,47)
• InChIKey: YWMFDHYGMRQIIL-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 168.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.62
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid?

The IUPAC name of 2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid (CID 152595957) is 2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid.

What is the SMILES notation for 2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid?

The canonical SMILES for 2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid is COCNC(=O)c1cc(CC(=O)OCC(C(=O)O)(C(=O)O)c2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid?

The InChIKey is YWMFDHYGMRQIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N2O9/c1-48-20-39-30(42)27-17-21(18-29(41)49-19-34(32(44)45,33(46)47)23-7-3-2-4-8-23)11-16-28(27)40-31(43)26-10-6-5-9-25(26)22-12-14-24(15-13-22)35(36,37)38/h2-17H,18-20H2,1H3,(H,39,42)(H,40,43)(H,44,45)(H,46,47).

What are the key properties of 2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid?

2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid has a molecular weight of 678.62 g/mol, XLogP of 5.15, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid is sourced from PubChem (CID 152595957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).