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-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid;ethane

C62H87N9O14 — CID 160780702

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-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid;ethane

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-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid;ethane (PubChem CID 160780702) has the molecular formula C62H87N9O14 and a molecular weight of 1182.43 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-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid;ethane.

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-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid;ethane
• PubChem CID: 160780702
• Molecular Formula: C62H87N9O14
• Molecular Weight: 1182.43 g/mol
• Exact Mass: 1181.64
• 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-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid;ethane
• SMILES: CC.COCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](CC(=O)CNC(=O)CCC(=O)O)C(=O)NCCCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2cccc3ncccc23)C1=O
• InChI: InChI=1S/C60H81N9O14.C2H6/c1-78-28-29-80-32-33-82-36-37-83-35-34-81-31-30-79-27-21-56(72)63-22-6-4-10-45(38-49(70)41-65-55(71)18-19-57(73)74)58(75)64-23-5-2-3-7-26-69-59(76)52(50-11-8-13-53-51(50)12-9-24-62-53)39-54(67-69)44-14-16-48(17-15-44)66-60(77)68-42-46-20-25-61-40-47(46)43-68;1-2/h8-9,11-17,20,24-25,40,45,52H,2-7,10,18-19,21-23,26-39,41-43H2,1H3,(H,63,72)(H,64,75)(H,65,71)(H,66,77)(H,73,74);1-2H3/t45-,52?;/m1./s1
• InChIKey: SANPJKGPOUXOPR-MIWMTFJGSA-N
• XLogP: 6.56
• TPSA: 287.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 41
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.43
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid;ethane?

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-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid;ethane (CID 160780702) 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-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid;ethane.

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-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid;ethane?

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-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid;ethane is CC.COCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](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-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid;ethane?

The InChIKey is SANPJKGPOUXOPR-MIWMTFJGSA-N. The full InChI is InChI=1S/C60H81N9O14.C2H6/c1-78-28-29-80-32-33-82-36-37-83-35-34-81-31-30-79-27-21-56(72)63-22-6-4-10-45(38-49(70)41-65-55(71)18-19-57(73)74)58(75)64-23-5-2-3-7-26-69-59(76)52(50-11-8-13-53-51(50)12-9-24-62-53)39-54(67-69)44-14-16-48(17-15-44)66-60(77)68-42-46-20-25-61-40-47(46)43-68;1-2/h8-9,11-17,20,24-25,40,45,52H,2-7,10,18-19,21-23,26-39,41-43H2,1H3,(H,63,72)(H,64,75)(H,65,71)(H,66,77)(H,73,74);1-2H3/t45-,52?;/m1./s1.

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-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid;ethane?

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-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid;ethane has a molecular weight of 1182.43 g/mol, XLogP of 6.56, 41 rotatable bonds, 5 hydrogen bond donors, and 16 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-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-oxooctyl]amino]-4-oxobutanoic acid;ethane is sourced from PubChem (CID 160780702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).