2-[[2-[3-(dimethylcarbamoyl)-4-[[2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid

C37H36N2O8 — CID 151309758

About 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid

2-[[2-[3-(dimethylcarbamoyl)-4-[[2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid (PubChem CID 151309758) has the molecular formula C37H36N2O8 and a molecular weight of 636.70 g/mol. Its IUPAC name is 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
• PubChem CID: 151309758
• Molecular Formula: C37H36N2O8
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.25
• IUPAC Name: 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
• SMILES: CC(C)c1ccc(-c2ccccc2C(=O)Nc2ccc(CC(=O)OCC(C(=O)O)(C(=O)O)c3ccccc3)cc2C(=O)N(C)C)cc1
• InChI: InChI=1S/C37H36N2O8/c1-23(2)25-15-17-26(18-16-25)28-12-8-9-13-29(28)33(41)38-31-19-14-24(20-30(31)34(42)39(3)4)21-32(40)47-22-37(35(43)44,36(45)46)27-10-6-5-7-11-27/h5-20,23H,21-22H2,1-4H3,(H,38,41)(H,43,44)(H,45,46)
• InChIKey: OEEMYUBBIPKGAP-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 150.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid (CID 151309758) is 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid.

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

The canonical SMILES for 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid is CC(C)c1ccc(-c2ccccc2C(=O)Nc2ccc(CC(=O)OCC(C(=O)O)(C(=O)O)c3ccccc3)cc2C(=O)N(C)C)cc1.

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

The InChIKey is OEEMYUBBIPKGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O8/c1-23(2)25-15-17-26(18-16-25)28-12-8-9-13-29(28)33(41)38-31-19-14-24(20-30(31)34(42)39(3)4)21-32(40)47-22-37(35(43)44,36(45)46)27-10-6-5-7-11-27/h5-20,23H,21-22H2,1-4H3,(H,38,41)(H,43,44)(H,45,46).

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

2-[[2-[3-(dimethylcarbamoyl)-4-[[2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid has a molecular weight of 636.70 g/mol, XLogP of 5.62, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid is sourced from PubChem (CID 151309758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).