tert-butyl 2-[4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]piperazin-1-yl]acetate

C26H37N5O6 — CID 20766965

About tert-butyl 2-[4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]piperazin-1-yl]acetate

tert-butyl 2-[4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]piperazin-1-yl]acetate (PubChem CID 20766965) has the molecular formula C26H37N5O6 and a molecular weight of 515.61 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]piperazin-1-yl]acetate
• PubChem CID: 20766965
• Molecular Formula: C26H37N5O6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.27
• IUPAC Name: tert-butyl 2-[4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]piperazin-1-yl]acetate
• SMILES: COc1cc(NC(=O)C(=O)NC(C)(C)CN2CCN(CC(=O)OC(C)(C)C)CC2)ccc1-c1cnco1
• InChI: InChI=1S/C26H37N5O6/c1-25(2,3)37-22(32)15-30-9-11-31(12-10-30)16-26(4,5)29-24(34)23(33)28-18-7-8-19(20(13-18)35-6)21-14-27-17-36-21/h7-8,13-14,17H,9-12,15-16H2,1-6H3,(H,28,33)(H,29,34)
• InChIKey: CFORUJXMGQXLND-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 126.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]piperazin-1-yl]acetate (CID 20766965) is tert-butyl 2-[4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]piperazin-1-yl]acetate.

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

The canonical SMILES for tert-butyl 2-[4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]piperazin-1-yl]acetate is COc1cc(NC(=O)C(=O)NC(C)(C)CN2CCN(CC(=O)OC(C)(C)C)CC2)ccc1-c1cnco1.

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

The InChIKey is CFORUJXMGQXLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O6/c1-25(2,3)37-22(32)15-30-9-11-31(12-10-30)16-26(4,5)29-24(34)23(33)28-18-7-8-19(20(13-18)35-6)21-14-27-17-36-21/h7-8,13-14,17H,9-12,15-16H2,1-6H3,(H,28,33)(H,29,34).

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

tert-butyl 2-[4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]piperazin-1-yl]acetate has a molecular weight of 515.61 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-[[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-2-oxoacetyl]amino]-2-methylpropyl]piperazin-1-yl]acetate is sourced from PubChem (CID 20766965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).