3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid

C33H37N3O5 — CID 70169603

About 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid

3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid (PubChem CID 70169603) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid
• PubChem CID: 70169603
• Molecular Formula: C33H37N3O5
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.27
• IUPAC Name: 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid
• SMILES: O=C(O)C(Cc1ccc(OCCNCc2nc3ccccc3o2)cc1)N(C(=O)C1CCCCCC1)c1ccccc1
• InChI: InChI=1S/C33H37N3O5/c37-32(25-10-4-1-2-5-11-25)36(26-12-6-3-7-13-26)29(33(38)39)22-24-16-18-27(19-17-24)40-21-20-34-23-31-35-28-14-8-9-15-30(28)41-31/h3,6-9,12-19,25,29,34H,1-2,4-5,10-11,20-23H2,(H,38,39)
• InChIKey: GLKJTEYVNXOEDK-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid?

The IUPAC name of 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid (CID 70169603) is 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid.

What is the SMILES notation for 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid?

The canonical SMILES for 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid is O=C(O)C(Cc1ccc(OCCNCc2nc3ccccc3o2)cc1)N(C(=O)C1CCCCCC1)c1ccccc1.

What is the InChIKey of 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid?

The InChIKey is GLKJTEYVNXOEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5/c37-32(25-10-4-1-2-5-11-25)36(26-12-6-3-7-13-26)29(33(38)39)22-24-16-18-27(19-17-24)40-21-20-34-23-31-35-28-14-8-9-15-30(28)41-31/h3,6-9,12-19,25,29,34H,1-2,4-5,10-11,20-23H2,(H,38,39).

What are the key properties of 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid?

3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid has a molecular weight of 555.68 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(1,3-benzoxazol-2-ylmethylamino)ethoxy]phenyl]-2-[N-(cycloheptanecarbonyl)anilino]propanoic acid is sourced from PubChem (CID 70169603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).