[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;hydrochloride

C43H75ClN4O12S — CID 142437723

About [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;hydrochloride

[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;hydrochloride (PubChem CID 142437723) has the molecular formula C43H75ClN4O12S and a molecular weight of 907.61 g/mol. Its IUPAC name is [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;hydrochloride.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;hydrochloride
• PubChem CID: 142437723
• Molecular Formula: C43H75ClN4O12S
• Molecular Weight: 907.61 g/mol
• Exact Mass: 906.48
• IUPAC Name: [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;hydrochloride
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1.Cl
• InChI: InChI=1S/C43H74N4O12S.ClH/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36(48)55-31(2)39(49)56-32(3)40(50)57-33(4)41(51)58-34(5)42(52)59-35(29-44-43(6,7)8)30-54-38-37(45-60-46-38)47-25-27-53-28-26-47;/h31-35,44H,9-30H2,1-8H3;1H/t31-,32-,33-,34-,35-;/m0./s1
• InChIKey: YZJDJLGIPLMABK-UUKODKNPSA-N
• XLogP: 7.46
• TPSA: 191.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.61
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;hydrochloride?

The IUPAC name of [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;hydrochloride (CID 142437723) is [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;hydrochloride.

What is the SMILES notation for [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;hydrochloride?

The canonical SMILES for [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;hydrochloride is CCCCCCCCCCCCCCCCCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1.Cl.

What is the InChIKey of [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;hydrochloride?

The InChIKey is YZJDJLGIPLMABK-UUKODKNPSA-N. The full InChI is InChI=1S/C43H74N4O12S.ClH/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36(48)55-31(2)39(49)56-32(3)40(50)57-33(4)41(51)58-34(5)42(52)59-35(29-44-43(6,7)8)30-54-38-37(45-60-46-38)47-25-27-53-28-26-47;/h31-35,44H,9-30H2,1-8H3;1H/t31-,32-,33-,34-,35-;/m0./s1.

What are the key properties of [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;hydrochloride?

[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;hydrochloride has a molecular weight of 907.61 g/mol, XLogP of 7.46, 31 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;hydrochloride is sourced from PubChem (CID 142437723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).