3-N-[2-deuteriooxy-5-[2-[3-[[4-[4-[[2-deuteriooxy-5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1-N-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-hydroxyphenyl]benzene-1,3-dicarboxamide

C71H47F18N5O12 — CID 58711445

About 3-N-[2-deuteriooxy-5-[2-[3-[[4-[4-[[2-deuteriooxy-5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1-N-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-hydroxyphenyl]benzene-1,3-dicarboxamide

3-N-[2-deuteriooxy-5-[2-[3-[[4-[4-[[2-deuteriooxy-5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1-N-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-hydroxyphenyl]benzene-1,3-dicarboxamide (PubChem CID 58711445) has the molecular formula C71H47F18N5O12 and a molecular weight of 1506.16 g/mol. Its IUPAC name is 3-N-[2-deuteriooxy-5-[2-[3-[[4-[4-[[2-deuteriooxy-5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1-N-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-hydroxyphenyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[2-deuteriooxy-5-[2-[3-[[4-[4-[[2-deuteriooxy-5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1-N-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-hydroxyphenyl]benzene-1,3-dicarboxamide
• PubChem CID: 58711445
• Molecular Formula: C71H47F18N5O12
• Molecular Weight: 1506.16 g/mol
• Exact Mass: 1505.31
• IUPAC Name: 3-N-[2-deuteriooxy-5-[2-[3-[[4-[4-[[2-deuteriooxy-5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1-N-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-hydroxyphenyl]benzene-1,3-dicarboxamide
• SMILES: [2H]Oc1ccc(C(c2ccc(O)c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(O)c(N7C(=O)C8C9C=CC(C9)C8C7=O)c6)(C(F)(F)F)C(F)(F)F)ccc5O[2H])cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)cc1NC(=O)c1cccc(C(=O)Nc2cc(C(C)(C(F)(F)F)C(F)(F)F)ccc2O)c1
• InChI: InChI=1S/C71H47F18N5O12/c1-63(66(72,73)74,67(75,76)77)38-11-20-50(95)45(27-38)92-59(102)36-3-2-4-37(26-36)60(103)93-48-29-40(13-22-53(48)98)64(68(78,79)80,69(81,82)83)39-12-21-51(96)46(28-39)90-57(100)32-7-16-43(17-8-32)106-44-18-9-33(10-19-44)58(101)91-47-30-41(14-23-52(47)97)65(70(84,85)86,71(87,88)89)42-15-24-54(99)49(31-42)94-61(104)55-34-5-6-35(25-34)56(55)62(94)105/h2-24,26-31,34-35,55-56,95-99H,25H2,1H3,(H,90,100)(H,91,101)(H,92,102)(H,93,103)/i/hD2
• InChIKey: KACPJNLVKCFINV-ZSJDYOACSA-N
• XLogP: 16.53
• TPSA: 264.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1506.16
LogP ≤ 5	16.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 3-N-[2-deuteriooxy-5-[2-[3-[[4-[4-[[2-deuteriooxy-5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1-N-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-hydroxyphenyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[2-deuteriooxy-5-[2-[3-[[4-[4-[[2-deuteriooxy-5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1-N-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-hydroxyphenyl]benzene-1,3-dicarboxamide (CID 58711445) is 3-N-[2-deuteriooxy-5-[2-[3-[[4-[4-[[2-deuteriooxy-5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1-N-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-hydroxyphenyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[2-deuteriooxy-5-[2-[3-[[4-[4-[[2-deuteriooxy-5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1-N-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-hydroxyphenyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[2-deuteriooxy-5-[2-[3-[[4-[4-[[2-deuteriooxy-5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1-N-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-hydroxyphenyl]benzene-1,3-dicarboxamide is [2H]Oc1ccc(C(c2ccc(O)c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(O)c(N7C(=O)C8C9C=CC(C9)C8C7=O)c6)(C(F)(F)F)C(F)(F)F)ccc5O[2H])cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)cc1NC(=O)c1cccc(C(=O)Nc2cc(C(C)(C(F)(F)F)C(F)(F)F)ccc2O)c1.

What is the InChIKey of 3-N-[2-deuteriooxy-5-[2-[3-[[4-[4-[[2-deuteriooxy-5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1-N-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-hydroxyphenyl]benzene-1,3-dicarboxamide?

The InChIKey is KACPJNLVKCFINV-ZSJDYOACSA-N. The full InChI is InChI=1S/C71H47F18N5O12/c1-63(66(72,73)74,67(75,76)77)38-11-20-50(95)45(27-38)92-59(102)36-3-2-4-37(26-36)60(103)93-48-29-40(13-22-53(48)98)64(68(78,79)80,69(81,82)83)39-12-21-51(96)46(28-39)90-57(100)32-7-16-43(17-8-32)106-44-18-9-33(10-19-44)58(101)91-47-30-41(14-23-52(47)97)65(70(84,85)86,71(87,88)89)42-15-24-54(99)49(31-42)94-61(104)55-34-5-6-35(25-34)56(55)62(94)105/h2-24,26-31,34-35,55-56,95-99H,25H2,1H3,(H,90,100)(H,91,101)(H,92,102)(H,93,103)/i/hD2.

What are the key properties of 3-N-[2-deuteriooxy-5-[2-[3-[[4-[4-[[2-deuteriooxy-5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1-N-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-hydroxyphenyl]benzene-1,3-dicarboxamide?

3-N-[2-deuteriooxy-5-[2-[3-[[4-[4-[[2-deuteriooxy-5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1-N-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-hydroxyphenyl]benzene-1,3-dicarboxamide has a molecular weight of 1506.16 g/mol, XLogP of 16.53, 18 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[2-deuteriooxy-5-[2-[3-[[4-[4-[[2-deuteriooxy-5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1-N-[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-hydroxyphenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 58711445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).