2-[5-[2-[3-[[4-[4-[[5-[2-[3-[[4-[4-[[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid

C91H61F9N6O20 — CID 121306579

About 2-[5-[2-[3-[[4-[4-[[5-[2-[3-[[4-[4-[[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[5-[2-[3-[[4-[4-[[5-[2-[3-[[4-[4-[[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 121306579) has the molecular formula C91H61F9N6O20 and a molecular weight of 1729.49 g/mol. Its IUPAC name is 2-[5-[2-[3-[[4-[4-[[5-[2-[3-[[4-[4-[[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[3-[[4-[4-[[5-[2-[3-[[4-[4-[[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 121306579
• Molecular Formula: C91H61F9N6O20
• Molecular Weight: 1729.49 g/mol
• Exact Mass: 1728.38
• IUPAC Name: 2-[5-[2-[3-[[4-[4-[[5-[2-[3-[[4-[4-[[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: CC(c1ccc(O)c(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4cc(C(C)(c5ccc(O)c(N6C(=O)c7ccc(C(=O)O)cc7C6=O)c5)C(F)(F)F)ccc4O)cc3)cc2)c1)(c1ccc(O)c(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4cc(C(C)(c5ccc(O)c(N6C(=O)c7ccc(C(=O)O)cc7C6=O)c5)C(F)(F)F)ccc4O)cc3)cc2)c1)C(F)(F)F
• InChI: InChI=1S/C91H61F9N6O20/c1-86(89(92,93)94,50-14-30-70(107)64(38-50)101-76(113)44-4-20-56(21-5-44)125-58-24-8-46(9-25-58)78(115)103-66-40-52(16-32-72(66)109)87(2,90(95,96)97)54-18-34-74(111)68(42-54)105-80(117)60-28-12-48(84(121)122)36-62(60)82(105)119)51-15-31-71(108)65(39-51)102-77(114)45-6-22-57(23-7-45)126-59-26-10-47(11-27-59)79(116)104-67-41-53(17-33-73(67)110)88(3,91(98,99)100)55-19-35-75(112)69(43-55)106-81(118)61-29-13-49(85(123)124)37-63(61)83(106)120/h4-43,107-112H,1-3H3,(H,101,113)(H,102,114)(H,103,115)(H,104,116)(H,121,122)(H,123,124)
• InChIKey: ITZIFBSZRMWAIB-UHFFFAOYSA-N
• XLogP: 18.12
• TPSA: 405.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1729.49
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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-[[4-[4-[[5-[2-[3-[[4-[4-[[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The IUPAC name of 2-[5-[2-[3-[[4-[4-[[5-[2-[3-[[4-[4-[[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 121306579) is 2-[5-[2-[3-[[4-[4-[[5-[2-[3-[[4-[4-[[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-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-[[4-[4-[[5-[2-[3-[[4-[4-[[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The canonical SMILES for 2-[5-[2-[3-[[4-[4-[[5-[2-[3-[[4-[4-[[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid is CC(c1ccc(O)c(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4cc(C(C)(c5ccc(O)c(N6C(=O)c7ccc(C(=O)O)cc7C6=O)c5)C(F)(F)F)ccc4O)cc3)cc2)c1)(c1ccc(O)c(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4cc(C(C)(c5ccc(O)c(N6C(=O)c7ccc(C(=O)O)cc7C6=O)c5)C(F)(F)F)ccc4O)cc3)cc2)c1)C(F)(F)F.

What is the InChIKey of 2-[5-[2-[3-[[4-[4-[[5-[2-[3-[[4-[4-[[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is ITZIFBSZRMWAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H61F9N6O20/c1-86(89(92,93)94,50-14-30-70(107)64(38-50)101-76(113)44-4-20-56(21-5-44)125-58-24-8-46(9-25-58)78(115)103-66-40-52(16-32-72(66)109)87(2,90(95,96)97)54-18-34-74(111)68(42-54)105-80(117)60-28-12-48(84(121)122)36-62(60)82(105)119)51-15-31-71(108)65(39-51)102-77(114)45-6-22-57(23-7-45)126-59-26-10-47(11-27-59)79(116)104-67-41-53(17-33-73(67)110)88(3,91(98,99)100)55-19-35-75(112)69(43-55)106-81(118)61-29-13-49(85(123)124)37-63(61)83(106)120/h4-43,107-112H,1-3H3,(H,101,113)(H,102,114)(H,103,115)(H,104,116)(H,121,122)(H,123,124).

What are the key properties of 2-[5-[2-[3-[[4-[4-[[5-[2-[3-[[4-[4-[[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid?

2-[5-[2-[3-[[4-[4-[[5-[2-[3-[[4-[4-[[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 1729.49 g/mol, XLogP of 18.12, 22 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[3-[[4-[4-[[5-[2-[3-[[4-[4-[[5-[2-[3-(5-carboxy-1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 121306579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).