[1-[1-[1-[2-[[(2S)-2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate

C43H62N4O23S — CID 140945115

About [1-[1-[1-[2-[[(2S)-2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate

[1-[1-[1-[2-[[(2S)-2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate (PubChem CID 140945115) has the molecular formula C43H62N4O23S and a molecular weight of 1035.04 g/mol. Its IUPAC name is [1-[1-[1-[2-[[(2S)-2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate.

Molecular Properties

• Compound Name: [1-[1-[1-[2-[[(2S)-2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate
• PubChem CID: 140945115
• Molecular Formula: C43H62N4O23S
• Molecular Weight: 1035.04 g/mol
• Exact Mass: 1034.35
• IUPAC Name: [1-[1-[1-[2-[[(2S)-2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate
• SMILES: CC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OCC(=O)N(C[C@@H](COc1nsnc1N1CCOCC1)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(C)=O)C(C)(C)C
• InChI: InChI=1S/C43H62N4O23S/c1-21(64-38(54)24(4)67-39(55)25(5)65-36(52)22(2)62-29(9)48)35(51)61-20-32(50)47(43(11,12)13)18-31(19-60-34-33(44-71-45-34)46-14-16-59-17-15-46)70-42(58)28(8)69-41(57)27(7)68-40(56)26(6)66-37(53)23(3)63-30(10)49/h21-28,31H,14-20H2,1-13H3/t21?,22?,23?,24?,25?,26?,27?,28?,31-/m0/s1
• InChIKey: VATXEYVAKWVNMD-FCZQCBBHSA-N
• XLogP: 0.33
• TPSA: 330.79 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.04
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[1-[1-[2-[[(2S)-2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate?

The IUPAC name of [1-[1-[1-[2-[[(2S)-2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate (CID 140945115) is [1-[1-[1-[2-[[(2S)-2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate.

What is the SMILES notation for [1-[1-[1-[2-[[(2S)-2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate?

The canonical SMILES for [1-[1-[1-[2-[[(2S)-2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate is CC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OCC(=O)N(C[C@@H](COc1nsnc1N1CCOCC1)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(C)=O)C(C)(C)C.

What is the InChIKey of [1-[1-[1-[2-[[(2S)-2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate?

The InChIKey is VATXEYVAKWVNMD-FCZQCBBHSA-N. The full InChI is InChI=1S/C43H62N4O23S/c1-21(64-38(54)24(4)67-39(55)25(5)65-36(52)22(2)62-29(9)48)35(51)61-20-32(50)47(43(11,12)13)18-31(19-60-34-33(44-71-45-34)46-14-16-59-17-15-46)70-42(58)28(8)69-41(57)27(7)68-40(56)26(6)66-37(53)23(3)63-30(10)49/h21-28,31H,14-20H2,1-13H3/t21?,22?,23?,24?,25?,26?,27?,28?,31-/m0/s1.

What are the key properties of [1-[1-[1-[2-[[(2S)-2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate?

[1-[1-[1-[2-[[(2S)-2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate has a molecular weight of 1035.04 g/mol, XLogP of 0.33, 25 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[1-[2-[[(2S)-2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate is sourced from PubChem (CID 140945115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).