tert-butyl 4-[3-[3-[[1-[4-[2-(4-methylphenyl)sulfinyloxyethoxy]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C41H59N3O9S — CID 144529385

About tert-butyl 4-[3-[3-[[1-[4-[2-(4-methylphenyl)sulfinyloxyethoxy]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[3-[[1-[4-[2-(4-methylphenyl)sulfinyloxyethoxy]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 144529385) has the molecular formula C41H59N3O9S and a molecular weight of 770.00 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[[1-[4-[2-(4-methylphenyl)sulfinyloxyethoxy]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[3-[[1-[4-[2-(4-methylphenyl)sulfinyloxyethoxy]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 144529385
• Molecular Formula: C41H59N3O9S
• Molecular Weight: 770.00 g/mol
• Exact Mass: 769.40
• IUPAC Name: tert-butyl 4-[3-[3-[[1-[4-[2-(4-methylphenyl)sulfinyloxyethoxy]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)OCCOc2ccc(C(CC(=O)OC(C)(C)C)NC(=O)C3CCCN(C(=O)CCC4CCN(C(=O)OC(C)(C)C)CC4)C3)cc2)cc1
• InChI: InChI=1S/C41H59N3O9S/c1-29-10-17-34(18-11-29)54(49)51-26-25-50-33-15-13-31(14-16-33)35(27-37(46)52-40(2,3)4)42-38(47)32-9-8-22-44(28-32)36(45)19-12-30-20-23-43(24-21-30)39(48)53-41(5,6)7/h10-11,13-18,30,32,35H,8-9,12,19-28H2,1-7H3,(H,42,47)
• InChIKey: UWZPHEHNADRIHD-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 140.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.00
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-[[1-[4-[2-(4-methylphenyl)sulfinyloxyethoxy]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[3-[[1-[4-[2-(4-methylphenyl)sulfinyloxyethoxy]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 144529385) is tert-butyl 4-[3-[3-[[1-[4-[2-(4-methylphenyl)sulfinyloxyethoxy]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[3-[[1-[4-[2-(4-methylphenyl)sulfinyloxyethoxy]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[3-[[1-[4-[2-(4-methylphenyl)sulfinyloxyethoxy]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is Cc1ccc(S(=O)OCCOc2ccc(C(CC(=O)OC(C)(C)C)NC(=O)C3CCCN(C(=O)CCC4CCN(C(=O)OC(C)(C)C)CC4)C3)cc2)cc1.

What is the InChIKey of tert-butyl 4-[3-[3-[[1-[4-[2-(4-methylphenyl)sulfinyloxyethoxy]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is UWZPHEHNADRIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59N3O9S/c1-29-10-17-34(18-11-29)54(49)51-26-25-50-33-15-13-31(14-16-33)35(27-37(46)52-40(2,3)4)42-38(47)32-9-8-22-44(28-32)36(45)19-12-30-20-23-43(24-21-30)39(48)53-41(5,6)7/h10-11,13-18,30,32,35H,8-9,12,19-28H2,1-7H3,(H,42,47).

What are the key properties of tert-butyl 4-[3-[3-[[1-[4-[2-(4-methylphenyl)sulfinyloxyethoxy]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[3-[[1-[4-[2-(4-methylphenyl)sulfinyloxyethoxy]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 770.00 g/mol, XLogP of 6.67, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[3-[[1-[4-[2-(4-methylphenyl)sulfinyloxyethoxy]phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 144529385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).