benzyl 4-[2-[1-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]cyclopentyl]ethoxy]benzoate

C33H33N3O7 — CID 20766484

About benzyl 4-[2-[1-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]cyclopentyl]ethoxy]benzoate

benzyl 4-[2-[1-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]cyclopentyl]ethoxy]benzoate (PubChem CID 20766484) has the molecular formula C33H33N3O7 and a molecular weight of 583.64 g/mol. Its IUPAC name is benzyl 4-[2-[1-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]cyclopentyl]ethoxy]benzoate.

Molecular Properties

• Compound Name: benzyl 4-[2-[1-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]cyclopentyl]ethoxy]benzoate
• PubChem CID: 20766484
• Molecular Formula: C33H33N3O7
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.23
• IUPAC Name: benzyl 4-[2-[1-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]cyclopentyl]ethoxy]benzoate
• SMILES: COc1cc(NC(=O)C(=O)NC2(CCOc3ccc(C(=O)OCc4ccccc4)cc3)CCCC2)ccc1-c1cnco1
• InChI: InChI=1S/C33H33N3O7/c1-40-28-19-25(11-14-27(28)29-20-34-22-43-29)35-30(37)31(38)36-33(15-5-6-16-33)17-18-41-26-12-9-24(10-13-26)32(39)42-21-23-7-3-2-4-8-23/h2-4,7-14,19-20,22H,5-6,15-18,21H2,1H3,(H,35,37)(H,36,38)
• InChIKey: ZLLBBGIEDTZEPI-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 128.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[1-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]cyclopentyl]ethoxy]benzoate?

The IUPAC name of benzyl 4-[2-[1-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]cyclopentyl]ethoxy]benzoate (CID 20766484) is benzyl 4-[2-[1-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]cyclopentyl]ethoxy]benzoate.

What is the SMILES notation for benzyl 4-[2-[1-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]cyclopentyl]ethoxy]benzoate?

The canonical SMILES for benzyl 4-[2-[1-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]cyclopentyl]ethoxy]benzoate is COc1cc(NC(=O)C(=O)NC2(CCOc3ccc(C(=O)OCc4ccccc4)cc3)CCCC2)ccc1-c1cnco1.

What is the InChIKey of benzyl 4-[2-[1-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]cyclopentyl]ethoxy]benzoate?

The InChIKey is ZLLBBGIEDTZEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O7/c1-40-28-19-25(11-14-27(28)29-20-34-22-43-29)35-30(37)31(38)36-33(15-5-6-16-33)17-18-41-26-12-9-24(10-13-26)32(39)42-21-23-7-3-2-4-8-23/h2-4,7-14,19-20,22H,5-6,15-18,21H2,1H3,(H,35,37)(H,36,38).

What are the key properties of benzyl 4-[2-[1-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]cyclopentyl]ethoxy]benzoate?

benzyl 4-[2-[1-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]cyclopentyl]ethoxy]benzoate has a molecular weight of 583.64 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[1-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]cyclopentyl]ethoxy]benzoate is sourced from PubChem (CID 20766484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).