N-tert-butyl-N-[(2S)-2-[2-methyl-3-oxo-4-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaen-3-yl]oxypentan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide

C46H72N4O7S — CID 163493128

About N-tert-butyl-N-[(2S)-2-[2-methyl-3-oxo-4-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaen-3-yl]oxypentan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide

N-tert-butyl-N-[(2S)-2-[2-methyl-3-oxo-4-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaen-3-yl]oxypentan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide (PubChem CID 163493128) has the molecular formula C46H72N4O7S and a molecular weight of 825.17 g/mol. Its IUPAC name is N-tert-butyl-N-[(2S)-2-[2-methyl-3-oxo-4-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaen-3-yl]oxypentan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-N-[(2S)-2-[2-methyl-3-oxo-4-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaen-3-yl]oxypentan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide
• PubChem CID: 163493128
• Molecular Formula: C46H72N4O7S
• Molecular Weight: 825.17 g/mol
• Exact Mass: 824.51
• IUPAC Name: N-tert-butyl-N-[(2S)-2-[2-methyl-3-oxo-4-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaen-3-yl]oxypentan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)C(CC)OC(C)C(=O)C(C)(C)O[C@H](COc1nsnc1N1CCOCC1)CN(C(C)=O)C(C)(C)C
• InChI: InChI=1S/C46H72N4O7S/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-40(52)41(11-2)56-37(3)42(53)46(8,9)57-39(35-50(38(4)51)45(5,6)7)36-55-44-43(47-58-48-44)49-31-33-54-34-32-49/h12-13,15-16,18-19,21-22,24-25,27-28,37,39,41H,10-11,14,17,20,23,26,29-36H2,1-9H3/b13-12-,16-15-,19-18-,22-21-,25-24-,28-27-/t37?,39-,41?/m0/s1
• InChIKey: COINUHIWQWFGOJ-BHXMRFPNSA-N
• XLogP: 9.36
• TPSA: 120.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.17
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(2S)-2-[2-methyl-3-oxo-4-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaen-3-yl]oxypentan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide?

The IUPAC name of N-tert-butyl-N-[(2S)-2-[2-methyl-3-oxo-4-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaen-3-yl]oxypentan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide (CID 163493128) is N-tert-butyl-N-[(2S)-2-[2-methyl-3-oxo-4-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaen-3-yl]oxypentan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide.

What is the SMILES notation for N-tert-butyl-N-[(2S)-2-[2-methyl-3-oxo-4-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaen-3-yl]oxypentan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide?

The canonical SMILES for N-tert-butyl-N-[(2S)-2-[2-methyl-3-oxo-4-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaen-3-yl]oxypentan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)C(CC)OC(C)C(=O)C(C)(C)O[C@H](COc1nsnc1N1CCOCC1)CN(C(C)=O)C(C)(C)C.

What is the InChIKey of N-tert-butyl-N-[(2S)-2-[2-methyl-3-oxo-4-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaen-3-yl]oxypentan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide?

The InChIKey is COINUHIWQWFGOJ-BHXMRFPNSA-N. The full InChI is InChI=1S/C46H72N4O7S/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-40(52)41(11-2)56-37(3)42(53)46(8,9)57-39(35-50(38(4)51)45(5,6)7)36-55-44-43(47-58-48-44)49-31-33-54-34-32-49/h12-13,15-16,18-19,21-22,24-25,27-28,37,39,41H,10-11,14,17,20,23,26,29-36H2,1-9H3/b13-12-,16-15-,19-18-,22-21-,25-24-,28-27-/t37?,39-,41?/m0/s1.

What are the key properties of N-tert-butyl-N-[(2S)-2-[2-methyl-3-oxo-4-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaen-3-yl]oxypentan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide?

N-tert-butyl-N-[(2S)-2-[2-methyl-3-oxo-4-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaen-3-yl]oxypentan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide has a molecular weight of 825.17 g/mol, XLogP of 9.36, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[(2S)-2-[2-methyl-3-oxo-4-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaen-3-yl]oxypentan-2-yl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]acetamide is sourced from PubChem (CID 163493128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).