tert-butyl 2-[[4-[4-[4-[2-[2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetate

C48H56N4O11S — CID 164569692

About tert-butyl 2-[[4-[4-[4-[2-[2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetate

tert-butyl 2-[[4-[4-[4-[2-[2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetate (PubChem CID 164569692) has the molecular formula C48H56N4O11S and a molecular weight of 897.06 g/mol. Its IUPAC name is tert-butyl 2-[[4-[4-[4-[2-[2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[4-[4-[2-[2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetate
• PubChem CID: 164569692
• Molecular Formula: C48H56N4O11S
• Molecular Weight: 897.06 g/mol
• Exact Mass: 896.37
• IUPAC Name: tert-butyl 2-[[4-[4-[4-[2-[2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(OCCOCCOc4cc(C(C)(C)C)c(NC(=O)c5c[nH]c6ccccc6c5=O)cc4O)cc3)CC2)cc1
• InChI: InChI=1S/C48H56N4O11S/c1-47(2,3)38-27-42(41(53)28-40(38)51-46(57)37-29-49-39-10-8-7-9-36(39)44(37)55)62-26-24-60-23-25-61-34-15-11-31(12-16-34)32-19-21-52(22-20-32)64(58,59)35-17-13-33(14-18-35)45(56)50-30-43(54)63-48(4,5)6/h7-18,27-29,32,53H,19-26,30H2,1-6H3,(H,49,55)(H,50,56)(H,51,57)
• InChIKey: QBWOPWFKFXQQBI-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 202.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.06
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[4-[4-[2-[2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[4-[4-[4-[2-[2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetate (CID 164569692) is tert-butyl 2-[[4-[4-[4-[2-[2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[4-[4-[4-[2-[2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[4-[4-[4-[2-[2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(OCCOCCOc4cc(C(C)(C)C)c(NC(=O)c5c[nH]c6ccccc6c5=O)cc4O)cc3)CC2)cc1.

What is the InChIKey of tert-butyl 2-[[4-[4-[4-[2-[2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetate?

The InChIKey is QBWOPWFKFXQQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N4O11S/c1-47(2,3)38-27-42(41(53)28-40(38)51-46(57)37-29-49-39-10-8-7-9-36(39)44(37)55)62-26-24-60-23-25-61-34-15-11-31(12-16-34)32-19-21-52(22-20-32)64(58,59)35-17-13-33(14-18-35)45(56)50-30-43(54)63-48(4,5)6/h7-18,27-29,32,53H,19-26,30H2,1-6H3,(H,49,55)(H,50,56)(H,51,57).

What are the key properties of tert-butyl 2-[[4-[4-[4-[2-[2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetate?

tert-butyl 2-[[4-[4-[4-[2-[2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetate has a molecular weight of 897.06 g/mol, XLogP of 6.90, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[4-[4-[2-[2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetate is sourced from PubChem (CID 164569692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).