4-[[(4R)-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylcarbamoyl]-8-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid

C64H89N9O16 — CID 158636390

About 4-[[(4R)-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylcarbamoyl]-8-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid

4-[[(4R)-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylcarbamoyl]-8-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid (PubChem CID 158636390) has the molecular formula C64H89N9O16 and a molecular weight of 1240.46 g/mol. Its IUPAC name is 4-[[(4R)-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylcarbamoyl]-8-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(4R)-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylcarbamoyl]-8-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid
• PubChem CID: 158636390
• Molecular Formula: C64H89N9O16
• Molecular Weight: 1240.46 g/mol
• Exact Mass: 1239.64
• IUPAC Name: 4-[[(4R)-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylcarbamoyl]-8-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCC(CC(=O)CNC(=O)CCC(=O)O)C(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2cccc3ncccc23)C1=O
• InChI: InChI=1S/C64H89N9O16/c1-82-28-29-84-32-33-86-36-37-88-40-41-89-39-38-87-35-34-85-31-30-83-27-21-60(76)67-22-6-4-10-49(42-53(74)45-69-59(75)18-19-61(77)78)62(79)68-23-5-2-3-7-26-73-63(80)56(54-11-8-13-57-55(54)12-9-24-66-57)43-58(71-73)48-14-16-52(17-15-48)70-64(81)72-46-50-20-25-65-44-51(50)47-72/h8-9,11-17,20,24-25,44,49,56H,2-7,10,18-19,21-23,26-43,45-47H2,1H3,(H,67,76)(H,68,79)(H,69,75)(H,70,81)(H,77,78)
• InChIKey: ACHSFXDLJWYUCT-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 306.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 47
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.46
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylcarbamoyl]-8-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(4R)-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylcarbamoyl]-8-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid (CID 158636390) is 4-[[(4R)-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylcarbamoyl]-8-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(4R)-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylcarbamoyl]-8-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(4R)-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylcarbamoyl]-8-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid is COCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCC(CC(=O)CNC(=O)CCC(=O)O)C(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2cccc3ncccc23)C1=O.

What is the InChIKey of 4-[[(4R)-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylcarbamoyl]-8-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid?

The InChIKey is ACHSFXDLJWYUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H89N9O16/c1-82-28-29-84-32-33-86-36-37-88-40-41-89-39-38-87-35-34-85-31-30-83-27-21-60(76)67-22-6-4-10-49(42-53(74)45-69-59(75)18-19-61(77)78)62(79)68-23-5-2-3-7-26-73-63(80)56(54-11-8-13-57-55(54)12-9-24-66-57)43-58(71-73)48-14-16-52(17-15-48)70-64(81)72-46-50-20-25-65-44-51(50)47-72/h8-9,11-17,20,24-25,44,49,56H,2-7,10,18-19,21-23,26-43,45-47H2,1H3,(H,67,76)(H,68,79)(H,69,75)(H,70,81)(H,77,78).

What are the key properties of 4-[[(4R)-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylcarbamoyl]-8-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid?

4-[[(4R)-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylcarbamoyl]-8-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid has a molecular weight of 1240.46 g/mol, XLogP of 5.57, 47 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R)-4-[6-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]hexylcarbamoyl]-8-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 158636390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).