Account TAK-448 TFA
- Catalog No. :
- ACLLTF335
- CAS No. :
- 1433222-47-9
- Molecular Formula :
- C60H81F3N16O16
- Molecular Weight :
- 1339.40
IUPAC Name:(S)-2-((2S,4R)-1-(acetyl-D-tyrosyl)-4-hydroxypyrrolidine-2-carboxamido)-N1-((2S,3R)-1-(((S)-1-(2-(((S)-1-(((S)-1-(((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl)amino)-5-(3-methylguanidino)-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)hydrazineyl)-1-oxo-3-phenylpropan-2-yl)amino)-3-hydroxy-1-oxobutan-2-yl)succinamide, 2,2,2-trifluoroacetate salt
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Product Information
| Product Name | TAK-448 TFA |
|---|---|
| IUPAC Name | (S)-2-((2S,4R)-1-(acetyl-D-tyrosyl)-4-hydroxypyrrolidine-2-carboxamido)-N1-((2S,3R)-1-(((S)-1-(2-(((S)-1-(((S)-1-(((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl)amino)-5-(3-methylguanidino)-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)hydrazineyl)-1-oxo-3-phenylpropan-2-yl)amino)-3-hydroxy-1-oxobutan-2-yl)succinamide, 2,2,2-trifluoroacetate salt |
| Molecular Formula | C60H81F3N16O16 |
| Molecular Weight | 1339.40 |
| SMILES | CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC1=CC=C(O)C=C1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(N)=O.O=C(O)C(F)(F)F |
| InChI Key | ZYTADHQIOKEXKA-NHDJLUSCSA-N |
| Synonym | TAK-448 TFA |
| CAS No. | 1433222-47-9 |
Synthetic Route by SureRoute
2. ACLLTF335 Molecular Building Block Synthetic Route
(S)-2-((2S,4R)-1-(acetyl-D-tyrosyl)-4-hydroxypyrrolidine-2-carboxamido)-N1-((2S,3R)-1-(((S)-1-(2-(((S)-1-(((S)-1-(((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl)amino)-5-(2-methylguanidino)-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)hydrazineyl)-1-oxo-3-phenylpropan-2-yl)amino)-3-hydroxy-1-oxobutan-2-yl)succinamide, acetate salt
(S)-N1-((5S,8S,11S,17S,20S)-1-((S)-2-((S)-2-((S)-2-((2-(((S)-1-(((S)-1-((S)-2-(((S)-1-(((S)-1-amino-5-guanidino-1-oxopentan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)carbamoyl)pyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-2-oxoethyl)carbamoyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-21-hydroxy-11-(4-hydroxybenzyl)-5,8-diisobutyl-17-methyl-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazahenicosan-20-yl)-2-((S)-2-((2S,3R)-2-((S)-2-(2-aminoacetamido)-3-(1H-indol-3-yl)propanamido)-3-hydroxybutanamido)-4-methylpentanamido)succinamide
(S)-N1-((5S,8S,11S,17S,20S)-1-((S)-2-(((S)-5-amino-1-((S)-2-((S)-2-((2-(((S)-1-(((S)-1-((S)-2-(((S)-1-(((S)-1-amino-5-guanidino-1-oxopentan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)carbamoyl)pyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-2-oxoethyl)carbamoyl)pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-1,5-dioxopentan-2-yl)carbamoyl)pyrrolidin-1-yl)-21-hydroxy-11-(4-hydroxybenzyl)-5,8-diisobutyl-17-methyl-1,4,7,10,13,16,19-heptaoxo-3,6,9,12,15,18-hexaazahenicosan-20-yl)-2-((S)-2-((2S,3R)-2-((S)-2-(2-aminoacetamido)-3-(1H-indol-3-yl)propanamido)-3-hydroxybutanamido)-4-methylpentanamido)succinamide