2-[[5-[2-[3-[[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-4-[2-[3-[[5-[2-[3-[[4-[4-[[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-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]-4-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid

C110H81F12N7O22 — CID 118133678

About 2-[[5-[2-[3-[[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-4-[2-[3-[[5-[2-[3-[[4-[4-[[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-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]-4-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid

2-[[5-[2-[3-[[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-4-[2-[3-[[5-[2-[3-[[4-[4-[[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-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]-4-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid (PubChem CID 118133678) has the molecular formula C110H81F12N7O22 and a molecular weight of 2080.86 g/mol. Its IUPAC name is 2-[[5-[2-[3-[[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-4-[2-[3-[[5-[2-[3-[[4-[4-[[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-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]-4-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[5-[2-[3-[[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-4-[2-[3-[[5-[2-[3-[[4-[4-[[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-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]-4-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid
• PubChem CID: 118133678
• Molecular Formula: C110H81F12N7O22
• Molecular Weight: 2080.86 g/mol
• Exact Mass: 2079.52
• IUPAC Name: 2-[[5-[2-[3-[[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-4-[2-[3-[[5-[2-[3-[[4-[4-[[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-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]-4-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid
• SMILES: CC(c1ccc(O)c(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4cc(C(C)(c5ccc(O)c(N6C(=O)C7C8C=CC(C8)C7C6=O)c5)C(F)(F)F)ccc4O)cc3)cc2)c1)(c1ccc(O)c(NC(=O)c2cc(C(C)(c3ccc(C(=O)O)c(C(=O)Nc4cc(C(C)(c5ccc(O)c(NC(=O)c6ccc(Oc7ccc(C(=O)N8C(=O)C9C%10C=CC(C%10)C9C8=O)cc7)cc6)c5)C(F)(F)F)ccc4O)c3)C(F)(F)F)ccc2OC=O)c1)C(F)(F)F
• InChI: InChI=1S/C110H81F12N7O22/c1-103(107(111,112)113,60-17-33-72(102(147)148)73(43-60)95(140)126-78-48-64(20-37-84(78)134)104(2,108(114,115)116)62-18-34-81(131)75(45-62)123-93(138)54-13-29-70(30-14-54)151-71-31-15-55(16-32-71)97(142)129-100(145)90-58-7-8-59(42-58)91(90)101(129)146)61-24-40-87(149-51-130)74(44-61)96(141)127-79-49-65(21-38-85(79)135)105(3,109(117,118)119)63-19-35-82(132)76(46-63)124-92(137)52-9-25-68(26-10-52)150-69-27-11-53(12-28-69)94(139)125-77-47-66(22-36-83(77)133)106(4,110(120,121)122)67-23-39-86(136)80(50-67)128-98(143)88-56-5-6-57(41-56)89(88)99(128)144/h5-40,43-51,56-59,88-91,131-136H,41-42H2,1-4H3,(H,123,138)(H,124,137)(H,125,139)(H,126,140)(H,127,141)(H,147,148)
• InChIKey: NQAGKXQUENIUNO-UHFFFAOYSA-N
• XLogP: 20.73
• TPSA: 440.77 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2080.86
LogP ≤ 5	20.73
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[3-[[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-4-[2-[3-[[5-[2-[3-[[4-[4-[[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-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]-4-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid?

The IUPAC name of 2-[[5-[2-[3-[[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-4-[2-[3-[[5-[2-[3-[[4-[4-[[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-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]-4-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid (CID 118133678) is 2-[[5-[2-[3-[[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-4-[2-[3-[[5-[2-[3-[[4-[4-[[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-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]-4-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid.

What is the SMILES notation for 2-[[5-[2-[3-[[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-4-[2-[3-[[5-[2-[3-[[4-[4-[[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-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]-4-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid?

The canonical SMILES for 2-[[5-[2-[3-[[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-4-[2-[3-[[5-[2-[3-[[4-[4-[[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-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]-4-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid is CC(c1ccc(O)c(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4cc(C(C)(c5ccc(O)c(N6C(=O)C7C8C=CC(C8)C7C6=O)c5)C(F)(F)F)ccc4O)cc3)cc2)c1)(c1ccc(O)c(NC(=O)c2cc(C(C)(c3ccc(C(=O)O)c(C(=O)Nc4cc(C(C)(c5ccc(O)c(NC(=O)c6ccc(Oc7ccc(C(=O)N8C(=O)C9C%10C=CC(C%10)C9C8=O)cc7)cc6)c5)C(F)(F)F)ccc4O)c3)C(F)(F)F)ccc2OC=O)c1)C(F)(F)F.

What is the InChIKey of 2-[[5-[2-[3-[[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-4-[2-[3-[[5-[2-[3-[[4-[4-[[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-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]-4-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid?

The InChIKey is NQAGKXQUENIUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H81F12N7O22/c1-103(107(111,112)113,60-17-33-72(102(147)148)73(43-60)95(140)126-78-48-64(20-37-84(78)134)104(2,108(114,115)116)62-18-34-81(131)75(45-62)123-93(138)54-13-29-70(30-14-54)151-71-31-15-55(16-32-71)97(142)129-100(145)90-58-7-8-59(42-58)91(90)101(129)146)61-24-40-87(149-51-130)74(44-61)96(141)127-79-49-65(21-38-85(79)135)105(3,109(117,118)119)63-19-35-82(132)76(46-63)124-92(137)52-9-25-68(26-10-52)150-69-27-11-53(12-28-69)94(139)125-77-47-66(22-36-83(77)133)106(4,110(120,121)122)67-23-39-86(136)80(50-67)128-98(143)88-56-5-6-57(41-56)89(88)99(128)144/h5-40,43-51,56-59,88-91,131-136H,41-42H2,1-4H3,(H,123,138)(H,124,137)(H,125,139)(H,126,140)(H,127,141)(H,147,148).

What are the key properties of 2-[[5-[2-[3-[[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-4-[2-[3-[[5-[2-[3-[[4-[4-[[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-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]-4-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid?

2-[[5-[2-[3-[[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-4-[2-[3-[[5-[2-[3-[[4-[4-[[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-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]-4-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid has a molecular weight of 2080.86 g/mol, XLogP of 20.73, 27 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[3-[[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carbonyl)phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1-trifluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-4-[2-[3-[[5-[2-[3-[[4-[4-[[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-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]-4-formyloxyphenyl]-1,1,1-trifluoropropan-2-yl]benzoic acid is sourced from PubChem (CID 118133678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).