[4-[[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]amino]-4-oxo-1-piperidin-1-ylbutyl] 2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]amino]-2-oxoacetate

C59H47ClFN9O9 — CID 87770795

About [4-[[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]amino]-4-oxo-1-piperidin-1-ylbutyl] 2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]amino]-2-oxoacetate

[4-[[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]amino]-4-oxo-1-piperidin-1-ylbutyl] 2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]amino]-2-oxoacetate (PubChem CID 87770795) has the molecular formula C59H47ClFN9O9 and a molecular weight of 1080.53 g/mol. Its IUPAC name is [4-[[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]amino]-4-oxo-1-piperidin-1-ylbutyl] 2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]amino]-2-oxoacetate.

Molecular Properties

• Compound Name: [4-[[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]amino]-4-oxo-1-piperidin-1-ylbutyl] 2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]amino]-2-oxoacetate
• PubChem CID: 87770795
• Molecular Formula: C59H47ClFN9O9
• Molecular Weight: 1080.53 g/mol
• Exact Mass: 1079.32
• IUPAC Name: [4-[[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]amino]-4-oxo-1-piperidin-1-ylbutyl] 2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]amino]-2-oxoacetate
• SMILES: O=C(CCC(OC(=O)C(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1)N1CCCCC1)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Oc4ccccc4)c3)cc2[nH]1
• InChI: InChI=1S/C59H47ClFN9O9/c60-43-21-12-22-48(51(43)61)70-54(74)40-18-6-8-20-42(40)59(70,77)35-24-26-45-47(32-35)65-57(63-45)67-52(72)55(75)79-50(68-29-9-2-10-30-68)28-27-49(71)66-56-62-44-25-23-34(31-46(44)64-56)58(76)41-19-7-5-17-39(41)53(73)69(58)36-13-11-16-38(33-36)78-37-14-3-1-4-15-37/h1,3-8,11-26,31-33,50,76-77H,2,9-10,27-30H2,(H2,62,64,66,71)(H2,63,65,67,72)
• InChIKey: ILACYPNBCZFVOQ-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 235.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1080.53
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]amino]-4-oxo-1-piperidin-1-ylbutyl] 2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]amino]-2-oxoacetate?

The IUPAC name of [4-[[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]amino]-4-oxo-1-piperidin-1-ylbutyl] 2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]amino]-2-oxoacetate (CID 87770795) is [4-[[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]amino]-4-oxo-1-piperidin-1-ylbutyl] 2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]amino]-2-oxoacetate.

What is the SMILES notation for [4-[[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]amino]-4-oxo-1-piperidin-1-ylbutyl] 2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]amino]-2-oxoacetate?

The canonical SMILES for [4-[[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]amino]-4-oxo-1-piperidin-1-ylbutyl] 2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]amino]-2-oxoacetate is O=C(CCC(OC(=O)C(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3F)cc2[nH]1)N1CCCCC1)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(Oc4ccccc4)c3)cc2[nH]1.

What is the InChIKey of [4-[[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]amino]-4-oxo-1-piperidin-1-ylbutyl] 2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]amino]-2-oxoacetate?

The InChIKey is ILACYPNBCZFVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47ClFN9O9/c60-43-21-12-22-48(51(43)61)70-54(74)40-18-6-8-20-42(40)59(70,77)35-24-26-45-47(32-35)65-57(63-45)67-52(72)55(75)79-50(68-29-9-2-10-30-68)28-27-49(71)66-56-62-44-25-23-34(31-46(44)64-56)58(76)41-19-7-5-17-39(41)53(73)69(58)36-13-11-16-38(33-36)78-37-14-3-1-4-15-37/h1,3-8,11-26,31-33,50,76-77H,2,9-10,27-30H2,(H2,62,64,66,71)(H2,63,65,67,72).

What are the key properties of [4-[[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]amino]-4-oxo-1-piperidin-1-ylbutyl] 2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]amino]-2-oxoacetate?

[4-[[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]amino]-4-oxo-1-piperidin-1-ylbutyl] 2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]amino]-2-oxoacetate has a molecular weight of 1080.53 g/mol, XLogP of 9.44, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-[1-hydroxy-3-oxo-2-(3-phenoxyphenyl)isoindol-1-yl]-1H-benzimidazol-2-yl]amino]-4-oxo-1-piperidin-1-ylbutyl] 2-[[6-[2-(3-chloro-2-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 87770795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).