Account (S)-N-((3R,6S,9S,15S,20aS)-6-((1H-Indol-3-yl)methyl)-3-(cyclohexylmethyl)-9-(3-guanidinopropyl)-1,4,7,10,16-pentaoxoicosahydropyrrolo[1,2-a][1,4,7,10,13]pentaazacyclooctadecin-15-yl)-2-acetamido-3-phenylpropanamide
- Catalog No. :
- ACBDNO431
- CAS No. :
- 219639-75-5
- Molecular Formula :
- C47H65N11O7
- Molecular Weight :
- 896.11
IUPAC Name:(S)-N-((3R,6S,9S,15S,20aS)-6-((1H-indol-3-yl)methyl)-3-(cyclohexylmethyl)-9-(3-guanidinopropyl)-1,4,7,10,16-pentaoxoicosahydropyrrolo[1,2-a][1,4,7,10,13]pentaazacyclooctadecin-15-yl)-2-acetamido-3-phenylpropanamide
![(S)-N-((3R,6S,9S,15S,20aS)-6-((1H-Indol-3-yl)methyl)-3-(cyclohexylmethyl)-9-(3-guanidinopropyl)-1,4,7,10,16-pentaoxoicosahydropyrrolo[1,2-a][1,4,7,10,13]pentaazacyclooctadecin-15-yl)-2-acetamido-3-phenylpropanamide structure diagram](/images/productimg/no-pic.svg)
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Product Information
| Product Name | (S)-N-((3R,6S,9S,15S,20aS)-6-((1H-Indol-3-yl)methyl)-3-(cyclohexylmethyl)-9-(3-guanidinopropyl)-1,4,7,10,16-pentaoxoicosahydropyrrolo[1,2-a][1,4,7,10,13]pentaazacyclooctadecin-15-yl)-2-acetamido-3-phenylpropanamide |
|---|---|
| IUPAC Name | (S)-N-((3R,6S,9S,15S,20aS)-6-((1H-indol-3-yl)methyl)-3-(cyclohexylmethyl)-9-(3-guanidinopropyl)-1,4,7,10,16-pentaoxoicosahydropyrrolo[1,2-a][1,4,7,10,13]pentaazacyclooctadecin-15-yl)-2-acetamido-3-phenylpropanamide |
| Molecular Formula | C47H65N11O7 |
| Molecular Weight | 896.11 |
| SMILES | O=C([C@H](CCCNC(N)=N)NC([C@H](CC1=CNC2=CC=CC=C21)NC([C@@H](CC3CCCCC3)NC([C@]4([H])CCCN54)=O)=O)=O)NCCC[C@H](NC([C@@H](NC(C)=O)CC6=CC=CC=C6)=O)C5=O |
| InChI Key | YOKBGCTZYPOSQM-HPSWDUTRSA-N |
| Synonym | Ac-Phe-cyclo(Orn-Pro-D-Cha-Trp-Arg);L-Arginine, N-acetyl-L-phenylalanyl-L-ornithyl-L-prolyl-3-cyclohexyl-D-alanyl-L-tryptophyl-, (6→2)-lactam;(S)-N-((3R,6S,9S,15S,20aS)-6-((1H-indol-3-yl)methyl)-3-(cyclohexylmethyl)-9-(3-guanidinopropyl)-1,4,7,10,16-pentaoxoicosahydropyrrolo[1,2-a][1,4,7,10,13]pentaazacyclooctadecin-15-yl)-2-acetamido-3-phenylpropanamide;PMX-53 (3D53);C5aR Antagonist, PMX53 |
| CAS No. | 219639-75-5 |
Safety Data
- Pictogram
- Signal Word
- Warning
- Hazard Statement(s)
- H302-H315-H319
- Precautionary Statement(s)
- P264-P270-P280-P301+P312+P330-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362+P364-P501
Synthetic Route by SureRoute
2. ACBDNO431 Molecular Building Block Synthetic Route
PMX 205
PMX 53 acetate(219639-75-5 free base)
(S)-N-((S)-1-(((S)-6-Amino-1-(((S)-1-((S)-2-(((S)-1-(((S)-1-((S)-2-(((S)-1-(((S)-1-(((S)-1-amino-5-guanidino-1-oxopentan-2-yl)amino)-5-guanidino-1-oxopentan-2-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)carbamoyl)pyrrolidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)carbamoyl)pyrrolidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)amino)-1-oxohexan-2-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-1-((S)-2-((2S,3S)-2-amino-3-methylpentanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamide