2-[5-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[4-hydroxy-3-[[4-[4-[[2-hydroxy-5-[1,1,1-trifluoro-2-[3-(5-formyloxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid

C96H60F12N6O21 — CID 118133674

About 2-[5-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[4-hydroxy-3-[[4-[4-[[2-hydroxy-5-[1,1,1-trifluoro-2-[3-(5-formyloxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[5-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[4-hydroxy-3-[[4-[4-[[2-hydroxy-5-[1,1,1-trifluoro-2-[3-(5-formyloxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 118133674) has the molecular formula C96H60F12N6O21 and a molecular weight of 1861.53 g/mol. Its IUPAC name is 2-[5-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[4-hydroxy-3-[[4-[4-[[2-hydroxy-5-[1,1,1-trifluoro-2-[3-(5-formyloxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[4-hydroxy-3-[[4-[4-[[2-hydroxy-5-[1,1,1-trifluoro-2-[3-(5-formyloxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 118133674
• Molecular Formula: C96H60F12N6O21
• Molecular Weight: 1861.53 g/mol
• Exact Mass: 1860.36
• IUPAC Name: 2-[5-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[4-hydroxy-3-[[4-[4-[[2-hydroxy-5-[1,1,1-trifluoro-2-[3-(5-formyloxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: CC(c1ccc2c(c1)C(=O)N(c1cc(C(C)(c3ccc(O)c(NC(=O)c4ccc(Oc5ccc(C(=O)Nc6cc(C(C)(c7ccc(O)c(N8C(=O)c9ccc(OC=O)cc9C8=O)c7)C(F)(F)F)ccc6O)cc5)cc4)c3)C(F)(F)F)ccc1O)C2=O)(c1ccc2c(c1)C(=O)N(c1cc(C(C)(c3ccc(O)c(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)C(F)(F)F)ccc1O)C2=O)C(F)(F)F
• InChI: InChI=1S/C96H60F12N6O21/c1-89(93(97,98)99,48-11-25-60-64(35-48)86(130)113(82(60)126)70-41-54(17-32-76(70)120)92(4,96(106,107)108)53-16-31-74(118)68(40-53)111-80(124)58-23-9-46(88(132)133)33-62(58)84(111)128)47-10-24-59-63(34-47)85(129)112(81(59)125)69-38-51(14-29-75(69)119)90(2,94(100,101)102)49-12-27-72(116)66(36-49)109-78(122)44-5-18-55(19-6-44)135-56-20-7-45(8-21-56)79(123)110-67-37-50(13-28-73(67)117)91(3,95(103,104)105)52-15-30-77(121)71(39-52)114-83(127)61-26-22-57(134-43-115)42-65(61)87(114)131/h5-43,116-121H,1-4H3,(H,109,122)(H,110,123)(H,132,133)
• InChIKey: PWGQXHYZSYSADA-UHFFFAOYSA-N
• XLogP: 18.13
• TPSA: 401.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1861.53
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[4-hydroxy-3-[[4-[4-[[2-hydroxy-5-[1,1,1-trifluoro-2-[3-(5-formyloxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The IUPAC name of 2-[5-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[4-hydroxy-3-[[4-[4-[[2-hydroxy-5-[1,1,1-trifluoro-2-[3-(5-formyloxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 118133674) is 2-[5-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[4-hydroxy-3-[[4-[4-[[2-hydroxy-5-[1,1,1-trifluoro-2-[3-(5-formyloxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[5-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[4-hydroxy-3-[[4-[4-[[2-hydroxy-5-[1,1,1-trifluoro-2-[3-(5-formyloxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The canonical SMILES for 2-[5-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[4-hydroxy-3-[[4-[4-[[2-hydroxy-5-[1,1,1-trifluoro-2-[3-(5-formyloxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid is CC(c1ccc2c(c1)C(=O)N(c1cc(C(C)(c3ccc(O)c(NC(=O)c4ccc(Oc5ccc(C(=O)Nc6cc(C(C)(c7ccc(O)c(N8C(=O)c9ccc(OC=O)cc9C8=O)c7)C(F)(F)F)ccc6O)cc5)cc4)c3)C(F)(F)F)ccc1O)C2=O)(c1ccc2c(c1)C(=O)N(c1cc(C(C)(c3ccc(O)c(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)C(F)(F)F)ccc1O)C2=O)C(F)(F)F.

What is the InChIKey of 2-[5-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[4-hydroxy-3-[[4-[4-[[2-hydroxy-5-[1,1,1-trifluoro-2-[3-(5-formyloxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is PWGQXHYZSYSADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H60F12N6O21/c1-89(93(97,98)99,48-11-25-60-64(35-48)86(130)113(82(60)126)70-41-54(17-32-76(70)120)92(4,96(106,107)108)53-16-31-74(118)68(40-53)111-80(124)58-23-9-46(88(132)133)33-62(58)84(111)128)47-10-24-59-63(34-47)85(129)112(81(59)125)69-38-51(14-29-75(69)119)90(2,94(100,101)102)49-12-27-72(116)66(36-49)109-78(122)44-5-18-55(19-6-44)135-56-20-7-45(8-21-56)79(123)110-67-37-50(13-28-73(67)117)91(3,95(103,104)105)52-15-30-77(121)71(39-52)114-83(127)61-26-22-57(134-43-115)42-65(61)87(114)131/h5-43,116-121H,1-4H3,(H,109,122)(H,110,123)(H,132,133).

What are the key properties of 2-[5-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[4-hydroxy-3-[[4-[4-[[2-hydroxy-5-[1,1,1-trifluoro-2-[3-(5-formyloxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid?

2-[5-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[4-hydroxy-3-[[4-[4-[[2-hydroxy-5-[1,1,1-trifluoro-2-[3-(5-formyloxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 1861.53 g/mol, XLogP of 18.13, 21 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[3-[1,3-dioxo-5-[1,1,1-trifluoro-2-[2-[2-hydroxy-5-[1,1,1-trifluoro-2-[4-hydroxy-3-[[4-[4-[[2-hydroxy-5-[1,1,1-trifluoro-2-[3-(5-formyloxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]phenyl]propan-2-yl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindol-2-yl]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 118133674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).