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

C₇₈H₁₁₂N₈O₄₂S₂ — CID 163443997

About [1-[2-[[(2S)-2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]acetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;[1-[1-[1-[2-[[(2S)-2-[2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]acetyl]oxy-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-[2-[[(2S)-2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]acetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;[1-[1-[1-[2-[[(2S)-2-[2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]acetyl]oxy-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 163443997) has the molecular formula C₇₈H₁₁₂N₈O₄₂S₂ and a molecular weight of 1897.90 g/mol. Its IUPAC name is [1-[2-[[(2S)-2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]acetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;[1-[1-[1-[2-[[(2S)-2-[2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]acetyl]oxy-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-[2-[[(2S)-2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]acetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;[1-[1-[1-[2-[[(2S)-2-[2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]acetyl]oxy-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: 163443997
• Molecular Formula: C₇₈H₁₁₂N₈O₄₂S₂
• Molecular Weight: 1897.90 g/mol
• Exact Mass: 1896.63
• IUPAC Name: [1-[2-[[(2S)-2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]acetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;[1-[1-[1-[2-[[(2S)-2-[2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]acetyl]oxy-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)O[C@H](COc1nsnc1N1CCOCC1)CN(C(=O)COC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(C)=O)C(C)(C)C.CC(=O)OC(C)C(=O)OC(C)C(=O)OCC(=O)O[C@H](COc1nsnc1N1CCOCC1)CN(C(=O)COC(=O)C(C)OC(=O)C(C)OC(C)=O)C(C)(C)C
• InChI: InChI=1S/C45H64N4O25S.C33H48N4O17S/c1-22(68-41(58)26(5)72-43(60)28(7)70-39(56)24(3)66-30(9)50)37(54)64-20-33(52)49(45(11,12)13)18-32(19-63-36-35(46-75-47-36)48-14-16-62-17-15-48)74-34(53)21-65-38(55)23(2)69-42(59)27(6)73-44(61)29(8)71-40(57)25(4)67-31(10)51;1-18(52-31(44)20(3)50-22(5)38)29(42)48-16-25(40)37(33(7,8)9)14-24(15-47-28-27(34-55-35-28)36-10-12-46-13-11-36)54-26(41)17-49-30(43)19(2)53-32(45)21(4)51-23(6)39/h22-29,32H,14-21H2,1-13H3;18-21,24H,10-17H2,1-9H3/t22?,23?,24?,25?,26?,27?,28?,29?,32-;18?,19?,20?,21?,24-/m00/s1
• InChIKey: BAYJPJXFHVJNMD-MLPORXRYSA-N
• XLogP: 0.02
• TPSA: 608.98 Ų
• H-Bond Acceptors: 50
• Rotatable Bonds: 46
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1897.90
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[(2S)-2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]acetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;[1-[1-[1-[2-[[(2S)-2-[2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]acetyl]oxy-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-[2-[[(2S)-2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]acetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;[1-[1-[1-[2-[[(2S)-2-[2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]acetyl]oxy-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 163443997) is [1-[2-[[(2S)-2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]acetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;[1-[1-[1-[2-[[(2S)-2-[2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]acetyl]oxy-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-[2-[[(2S)-2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]acetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;[1-[1-[1-[2-[[(2S)-2-[2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]acetyl]oxy-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-[2-[[(2S)-2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]acetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;[1-[1-[1-[2-[[(2S)-2-[2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]acetyl]oxy-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)O[C@H](COc1nsnc1N1CCOCC1)CN(C(=O)COC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(C)=O)C(C)(C)C.CC(=O)OC(C)C(=O)OC(C)C(=O)OCC(=O)O[C@H](COc1nsnc1N1CCOCC1)CN(C(=O)COC(=O)C(C)OC(=O)C(C)OC(C)=O)C(C)(C)C.

What is the InChIKey of [1-[2-[[(2S)-2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]acetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;[1-[1-[1-[2-[[(2S)-2-[2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]acetyl]oxy-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 BAYJPJXFHVJNMD-MLPORXRYSA-N. The full InChI is InChI=1S/C45H64N4O25S.C33H48N4O17S/c1-22(68-41(58)26(5)72-43(60)28(7)70-39(56)24(3)66-30(9)50)37(54)64-20-33(52)49(45(11,12)13)18-32(19-63-36-35(46-75-47-36)48-14-16-62-17-15-48)74-34(53)21-65-38(55)23(2)69-42(59)27(6)73-44(61)29(8)71-40(57)25(4)67-31(10)51;1-18(52-31(44)20(3)50-22(5)38)29(42)48-16-25(40)37(33(7,8)9)14-24(15-47-28-27(34-55-35-28)36-10-12-46-13-11-36)54-26(41)17-49-30(43)19(2)53-32(45)21(4)51-23(6)39/h22-29,32H,14-21H2,1-13H3;18-21,24H,10-17H2,1-9H3/t22?,23?,24?,25?,26?,27?,28?,29?,32-;18?,19?,20?,21?,24-/m00/s1.

What are the key properties of [1-[2-[[(2S)-2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]acetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;[1-[1-[1-[2-[[(2S)-2-[2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]acetyl]oxy-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-[2-[[(2S)-2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]acetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;[1-[1-[1-[2-[[(2S)-2-[2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]acetyl]oxy-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 1897.90 g/mol, XLogP of 0.02, 46 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[(2S)-2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]acetyl]oxy-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propyl]-tert-butylamino]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxypropanoate;[1-[1-[1-[2-[[(2S)-2-[2-[2-[2-[2-(2-acetyloxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]acetyl]oxy-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 163443997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163443997 — identifiers, structure, computed properties (public domain)

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