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

C30H29N3O6 — CID 10208554

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

benzyl 3-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]benzoate (PubChem CID 10208554) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is benzyl 3-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]benzoate.

Molecular Properties

• Compound Name: benzyl 3-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]benzoate
• PubChem CID: 10208554
• Molecular Formula: C30H29N3O6
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.21
• IUPAC Name: benzyl 3-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]benzoate
• SMILES: COc1cc(NC(=O)C(=O)NC(C)(C)Cc2cccc(C(=O)OCc3ccccc3)c2)ccc1-c1cnco1
• InChI: InChI=1S/C30H29N3O6/c1-30(2,16-21-10-7-11-22(14-21)29(36)38-18-20-8-5-4-6-9-20)33-28(35)27(34)32-23-12-13-24(25(15-23)37-3)26-17-31-19-39-26/h4-15,17,19H,16,18H2,1-3H3,(H,32,34)(H,33,35)
• InChIKey: AGWXTEWLGULLCG-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 119.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl 3-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]benzoate (CID 10208554) is benzyl 3-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]benzoate.

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

The canonical SMILES for benzyl 3-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]benzoate is COc1cc(NC(=O)C(=O)NC(C)(C)Cc2cccc(C(=O)OCc3ccccc3)c2)ccc1-c1cnco1.

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

The InChIKey is AGWXTEWLGULLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-30(2,16-21-10-7-11-22(14-21)29(36)38-18-20-8-5-4-6-9-20)33-28(35)27(34)32-23-12-13-24(25(15-23)37-3)26-17-31-19-39-26/h4-15,17,19H,16,18H2,1-3H3,(H,32,34)(H,33,35).

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

benzyl 3-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]benzoate has a molecular weight of 527.58 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]benzoate is sourced from PubChem (CID 10208554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).