Account PAC
- Catalog No. :
- ACIOXQ452
- CAS No. :
- 2158322-33-7
- Molecular Formula :
- C94H107N13O16
- Molecular Weight :
- 1674.96
IUPAC Name:4-((2S,3S)-8-cyano-5-((2-methoxynaphthalen-1-yl)methyl)-2-methyl-3-((S)-2-(methylamino)propanamido)-4-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepine-1-carbonyl)-N-(2-(2-(2-((2-(4-((E)-1-(4-((4-((S)-2-((S)-2-(6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido)-3-methylbutanamido)-5-ureidopentanamido)benzyl)oxy)phenyl)-2-phenylbut-1-en-1-yl)phenoxy)ethyl)(methyl)amino)-2-oxoethoxy)ethoxy)ethyl)benzamide
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Product Information
| Product Name | PAC |
|---|---|
| IUPAC Name | 4-((2S,3S)-8-cyano-5-((2-methoxynaphthalen-1-yl)methyl)-2-methyl-3-((S)-2-(methylamino)propanamido)-4-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepine-1-carbonyl)-N-(2-(2-(2-((2-(4-((E)-1-(4-((4-((S)-2-((S)-2-(6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido)-3-methylbutanamido)-5-ureidopentanamido)benzyl)oxy)phenyl)-2-phenylbut-1-en-1-yl)phenoxy)ethyl)(methyl)amino)-2-oxoethoxy)ethoxy)ethyl)benzamide |
| Molecular Formula | C94H107N13O16 |
| Molecular Weight | 1674.96 |
| SMILES | CC/C(=C(\C1=CC=C(OCCN(C)C(=O)COCCOCCNC(=O)C2=CC=C(C(=O)N3C4=CC(C#N)=CC=C4N(CC4=C(OC)C=CC5=CC=CC=C45)C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@@H]3C)C=C2)C=C1)C1=CC=C(OCC2=CC=C(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)C=C2)C=C1)C1=CC=CC=C1 |
| InChI Key | AAGUYPGVVXJDLD-VXPXOXMASA-N |
| Synonym | PROTAC ERα Degrader-5 (PAC) |
| CAS No. | 2158322-33-7 |
Synthetic Route by SureRoute
2. ACIOXQ452 Molecular Building Block Synthetic Route
4-((2S,3S)-8-Cyano-5-((2-methoxynaphthalen-1-yl)methyl)-2-methyl-3-((S)-2-(methylamino)propanamido)-4-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepine-1-carbonyl)-N-(2-(2-(2-((2-(4-((E)-1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl)phenoxy)ethyl)(methyl)amino)-2-oxoethoxy)ethoxy)ethyl)benzamide
tert-Butyl ((S)-1-(((3S,4S)-7-cyano-5-(4-((2-(2-(2-((2-(4-((E)-1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl)phenoxy)ethyl)(methyl)amino)-2-oxoethoxy)ethoxy)ethyl)carbamoyl)benzoyl)-1-((2-methoxynaphthalen-1-yl)methyl)-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-ben
4-((2S,3S)-3-((S)-2-((tert-butoxycarbonyl)(methyl)amino)propanamido)-8-cyano-5-((2-methoxynaphthalen-1-yl)methyl)-2-methyl-4-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepine-1-carbonyl)benzoic acid