tert-butyl 3-[2-[3-[3-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-(4-pyren-1-ylbutanoylamino)propoxy]propanoylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate

C108H172N4O34 — CID 102071674

About tert-butyl 3-[2-[3-[3-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-(4-pyren-1-ylbutanoylamino)propoxy]propanoylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate

tert-butyl 3-[2-[3-[3-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-(4-pyren-1-ylbutanoylamino)propoxy]propanoylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate (PubChem CID 102071674) has the molecular formula C108H172N4O34 and a molecular weight of 2070.56 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[3-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-(4-pyren-1-ylbutanoylamino)propoxy]propanoylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[3-[3-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-(4-pyren-1-ylbutanoylamino)propoxy]propanoylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
• PubChem CID: 102071674
• Molecular Formula: C108H172N4O34
• Molecular Weight: 2070.56 g/mol
• Exact Mass: 2069.19
• IUPAC Name: tert-butyl 3-[2-[3-[3-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-(4-pyren-1-ylbutanoylamino)propoxy]propanoylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NC(=O)CCOCC(COCCC(=O)NC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C)(COCCC(=O)NC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C)NC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
• InChI: InChI=1S/C108H172N4O34/c1-96(2,3)138-85(117)43-55-129-67-106(68-130-56-44-86(118)139-97(4,5)6,69-131-57-45-87(119)140-98(7,8)9)110-82(114)40-52-126-64-105(109-81(113)33-29-30-76-34-35-79-37-36-77-31-28-32-78-38-39-80(76)95(79)94(77)78,65-127-53-41-83(115)111-107(70-132-58-46-88(120)141-99(10,11)12,71-133-59-47-89(121)142-100(13,14)15)72-134-60-48-90(122)143-101(16,17)18)66-128-54-42-84(116)112-108(73-135-61-49-91(123)144-102(19,20)21,74-136-62-50-92(124)145-103(22,23)24)75-137-63-51-93(125)146-104(25,26)27/h28,31-32,34-39H,29-30,33,40-75H2,1-27H3,(H,109,113)(H,110,114)(H,111,115)(H,112,116)
• InChIKey: LLNZQCDNIOTZBC-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 463.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 68
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2070.56
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[3-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-(4-pyren-1-ylbutanoylamino)propoxy]propanoylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[3-[3-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-(4-pyren-1-ylbutanoylamino)propoxy]propanoylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate (CID 102071674) is tert-butyl 3-[2-[3-[3-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-(4-pyren-1-ylbutanoylamino)propoxy]propanoylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[3-[3-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-(4-pyren-1-ylbutanoylamino)propoxy]propanoylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[3-[3-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-(4-pyren-1-ylbutanoylamino)propoxy]propanoylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate is CC(C)(C)OC(=O)CCOCC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)NC(=O)CCOCC(COCCC(=O)NC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C)(COCCC(=O)NC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C)NC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34.

What is the InChIKey of tert-butyl 3-[2-[3-[3-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-(4-pyren-1-ylbutanoylamino)propoxy]propanoylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?

The InChIKey is LLNZQCDNIOTZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H172N4O34/c1-96(2,3)138-85(117)43-55-129-67-106(68-130-56-44-86(118)139-97(4,5)6,69-131-57-45-87(119)140-98(7,8)9)110-82(114)40-52-126-64-105(109-81(113)33-29-30-76-34-35-79-37-36-77-31-28-32-78-38-39-80(76)95(79)94(77)78,65-127-53-41-83(115)111-107(70-132-58-46-88(120)141-99(10,11)12,71-133-59-47-89(121)142-100(13,14)15)72-134-60-48-90(122)143-101(16,17)18)66-128-54-42-84(116)112-108(73-135-61-49-91(123)144-102(19,20)21,74-136-62-50-92(124)145-103(22,23)24)75-137-63-51-93(125)146-104(25,26)27/h28,31-32,34-39H,29-30,33,40-75H2,1-27H3,(H,109,113)(H,110,114)(H,111,115)(H,112,116).

What are the key properties of tert-butyl 3-[2-[3-[3-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-(4-pyren-1-ylbutanoylamino)propoxy]propanoylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate?

tert-butyl 3-[2-[3-[3-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-(4-pyren-1-ylbutanoylamino)propoxy]propanoylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate has a molecular weight of 2070.56 g/mol, XLogP of 13.28, 68 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[3-[3-[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]-2-(4-pyren-1-ylbutanoylamino)propoxy]propanoylamino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate is sourced from PubChem (CID 102071674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).