tert-butyl 4-[3-[3-[[1-[5-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C46H62N4O10S — CID 78132100

About tert-butyl 4-[3-[3-[[1-[5-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[3-[[1-[5-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 78132100) has the molecular formula C46H62N4O10S and a molecular weight of 863.09 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[[1-[5-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-pyridinyl]-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-[5-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• PubChem CID: 78132100
• Molecular Formula: C46H62N4O10S
• Molecular Weight: 863.09 g/mol
• Exact Mass: 862.42
• IUPAC Name: tert-butyl 4-[3-[3-[[1-[5-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)OCCOc2ccc(-c3cncc(C(CC(=O)OC(C)(C)C)NC(=O)C4CCCN(C(=O)CCC5CCN(C(=O)OC(C)(C)C)CC5)C4)c3)cc2)cc1
• InChI: InChI=1S/C46H62N4O10S/c1-32-10-17-39(18-11-32)61(55,56)58-26-25-57-38-15-13-34(14-16-38)36-27-37(30-47-29-36)40(28-42(52)59-45(2,3)4)48-43(53)35-9-8-22-50(31-35)41(51)19-12-33-20-23-49(24-21-33)44(54)60-46(5,6)7/h10-11,13-18,27,29-30,33,35,40H,8-9,12,19-26,28,31H2,1-7H3,(H,48,53)
• InChIKey: BBSQKJIWGBBSOW-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 170.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.09
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-[[1-[5-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-pyridinyl]-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-[5-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 78132100) is tert-butyl 4-[3-[3-[[1-[5-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-pyridinyl]-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-[5-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-pyridinyl]-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-[5-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCCOc2ccc(-c3cncc(C(CC(=O)OC(C)(C)C)NC(=O)C4CCCN(C(=O)CCC5CCN(C(=O)OC(C)(C)C)CC5)C4)c3)cc2)cc1.

What is the InChIKey of tert-butyl 4-[3-[3-[[1-[5-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

The InChIKey is BBSQKJIWGBBSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H62N4O10S/c1-32-10-17-39(18-11-32)61(55,56)58-26-25-57-38-15-13-34(14-16-38)36-27-37(30-47-29-36)40(28-42(52)59-45(2,3)4)48-43(53)35-9-8-22-50(31-35)41(51)19-12-33-20-23-49(24-21-33)44(54)60-46(5,6)7/h10-11,13-18,27,29-30,33,35,40H,8-9,12,19-26,28,31H2,1-7H3,(H,48,53).

What are the key properties of tert-butyl 4-[3-[3-[[1-[5-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?

tert-butyl 4-[3-[3-[[1-[5-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 863.09 g/mol, XLogP of 7.40, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[3-[[1-[5-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 78132100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).