3-O-[4-(2-acetamidoacetyl)oxybutyl] 5-O-[4-[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]benzoyl]oxybutyl] 1-O-[4-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoyloxy]butyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C52H74N8O16 — CID 159907776

About 3-O-[4-(2-acetamidoacetyl)oxybutyl] 5-O-[4-[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]benzoyl]oxybutyl] 1-O-[4-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoyloxy]butyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

3-O-[4-(2-acetamidoacetyl)oxybutyl] 5-O-[4-[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]benzoyl]oxybutyl] 1-O-[4-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoyloxy]butyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 159907776) has the molecular formula C52H74N8O16 and a molecular weight of 1067.20 g/mol. Its IUPAC name is 3-O-[4-(2-acetamidoacetyl)oxybutyl] 5-O-[4-[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]benzoyl]oxybutyl] 1-O-[4-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoyloxy]butyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 3-O-[4-(2-acetamidoacetyl)oxybutyl] 5-O-[4-[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]benzoyl]oxybutyl] 1-O-[4-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoyloxy]butyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
• PubChem CID: 159907776
• Molecular Formula: C52H74N8O16
• Molecular Weight: 1067.20 g/mol
• Exact Mass: 1066.52
• IUPAC Name: 3-O-[4-(2-acetamidoacetyl)oxybutyl] 5-O-[4-[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]benzoyl]oxybutyl] 1-O-[4-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoyloxy]butyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
• SMILES: CCC(C)(CC(C)(CC(C)(C)C(=O)OCCCCOC(=O)CCNC(=O)Nc1nc(C)cc(=O)[nH]1)C(=O)OCCCCOC(=O)CNC(C)=O)C(=O)OCCCCOC(=O)c1ccc(NC(=O)n2nc(C)cc2C)cc1
• InChI: InChI=1S/C52H74N8O16/c1-10-51(8,45(67)75-27-16-13-25-73-43(65)38-17-19-39(20-18-38)56-49(70)60-36(4)29-35(3)59-60)33-52(9,46(68)76-28-15-12-24-72-42(64)31-54-37(5)61)32-50(6,7)44(66)74-26-14-11-23-71-41(63)21-22-53-48(69)58-47-55-34(2)30-40(62)57-47/h17-20,29-30H,10-16,21-28,31-33H2,1-9H3,(H,54,61)(H,56,70)(H3,53,55,57,58,62,69)
• InChIKey: FXRQPEBZKADZAQ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 320.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.20
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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 3-O-[4-(2-acetamidoacetyl)oxybutyl] 5-O-[4-[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]benzoyl]oxybutyl] 1-O-[4-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoyloxy]butyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The IUPAC name of 3-O-[4-(2-acetamidoacetyl)oxybutyl] 5-O-[4-[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]benzoyl]oxybutyl] 1-O-[4-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoyloxy]butyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 159907776) is 3-O-[4-(2-acetamidoacetyl)oxybutyl] 5-O-[4-[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]benzoyl]oxybutyl] 1-O-[4-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoyloxy]butyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

What is the SMILES notation for 3-O-[4-(2-acetamidoacetyl)oxybutyl] 5-O-[4-[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]benzoyl]oxybutyl] 1-O-[4-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoyloxy]butyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The canonical SMILES for 3-O-[4-(2-acetamidoacetyl)oxybutyl] 5-O-[4-[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]benzoyl]oxybutyl] 1-O-[4-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoyloxy]butyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)OCCCCOC(=O)CCNC(=O)Nc1nc(C)cc(=O)[nH]1)C(=O)OCCCCOC(=O)CNC(C)=O)C(=O)OCCCCOC(=O)c1ccc(NC(=O)n2nc(C)cc2C)cc1.

What is the InChIKey of 3-O-[4-(2-acetamidoacetyl)oxybutyl] 5-O-[4-[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]benzoyl]oxybutyl] 1-O-[4-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoyloxy]butyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The InChIKey is FXRQPEBZKADZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H74N8O16/c1-10-51(8,45(67)75-27-16-13-25-73-43(65)38-17-19-39(20-18-38)56-49(70)60-36(4)29-35(3)59-60)33-52(9,46(68)76-28-15-12-24-72-42(64)31-54-37(5)61)32-50(6,7)44(66)74-26-14-11-23-71-41(63)21-22-53-48(69)58-47-55-34(2)30-40(62)57-47/h17-20,29-30H,10-16,21-28,31-33H2,1-9H3,(H,54,61)(H,56,70)(H3,53,55,57,58,62,69).

What are the key properties of 3-O-[4-(2-acetamidoacetyl)oxybutyl] 5-O-[4-[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]benzoyl]oxybutyl] 1-O-[4-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoyloxy]butyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

3-O-[4-(2-acetamidoacetyl)oxybutyl] 5-O-[4-[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]benzoyl]oxybutyl] 1-O-[4-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoyloxy]butyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 1067.20 g/mol, XLogP of 5.76, 31 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[4-(2-acetamidoacetyl)oxybutyl] 5-O-[4-[4-[(3,5-dimethylpyrazole-1-carbonyl)amino]benzoyl]oxybutyl] 1-O-[4-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoyloxy]butyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 159907776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).