Account (3S,6S,9S,12S,15S,18S)-3-((1H-imidazol-5-yl)methyl)-18-((1H-indol-3-yl)methyl)-1-((1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-42-(4-hydroxybenzyl)-19,22,28-tris(hydroxymethyl)-16-isobutyl-45-isopropyl-13-(2-(methylthio)ethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacontan-36-yl)-12,15-di((S)-sec-butyl)-9-(carboxymethyl)-6-isobutyl-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-oic acid--2,2,2-trifluoroacetic acid (1/1)
- Catalog No. :
- ACYSCL163
- CAS No. :
- 394693-38-0
- Molecular Formula :
- C111H160F3N25O34S5
- Molecular Weight :
- 2605.97
IUPAC Name:(3S,6S,9S,12S,15S,18S)-3-((1H-imidazol-5-yl)methyl)-18-((1H-indol-3-yl)methyl)-1-((1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-42-(4-hydroxybenzyl)-19,22,28-tris(hydroxymethyl)-16-isobutyl-45-isopropyl-13-(2-(methylthio)ethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacontan-36-yl)-12,15-di((S)-sec-butyl)-9-(carboxymethyl)-6-isobutyl-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-oic acid--2,2,2-trifluoroacetic acid (1/1)
![(3S,6S,9S,12S,15S,18S)-3-((1H-imidazol-5-yl)methyl)-18-((1H-indol-3-yl)methyl)-1-((1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-42-(4-hydroxybenzyl)-19,22,28-tris(hydroxymethyl)-16-isobutyl-45-isopropyl-13-(2-(methylthio)ethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacontan-36-yl)-12,15-di((S)-sec-butyl)-9-(carboxymethyl)-6-isobutyl-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-oic acid--2,2,2-trifluoroacetic acid (1/1) structure diagram](/images/productimg/no-pic.svg)
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Product Information
| Product Name | (3S,6S,9S,12S,15S,18S)-3-((1H-imidazol-5-yl)methyl)-18-((1H-indol-3-yl)methyl)-1-((1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-42-(4-hydroxybenzyl)-19,22,28-tris(hydroxymethyl)-16-isobutyl-45-isopropyl-13-(2-(methylthio)ethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacontan-36-yl)-12,15-di((S)-sec-butyl)-9-(carboxymethyl)-6-isobutyl-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-oic acid--2,2,2-trifluoroacetic acid (1/1) |
|---|---|
| IUPAC Name | (3S,6S,9S,12S,15S,18S)-3-((1H-imidazol-5-yl)methyl)-18-((1H-indol-3-yl)methyl)-1-((1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-42-(4-hydroxybenzyl)-19,22,28-tris(hydroxymethyl)-16-isobutyl-45-isopropyl-13-(2-(methylthio)ethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacontan-36-yl)-12,15-di((S)-sec-butyl)-9-(carboxymethyl)-6-isobutyl-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-oic acid--2,2,2-trifluoroacetic acid (1/1) |
| Molecular Formula | C111H160F3N25O34S5 |
| Molecular Weight | 2605.97 |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)O)[C@@H](C)CC.O=C(O)C(F)(F)F |
| InChI Key | QJKWEQKXLNQIEY-GUNNUMSISA-N |
| Synonym | Endothelin 1 (swine, human) (TFA);(3S,6S,9S,12S,15S,18S)-3-((1H-Imidazol-5-yl)methyl)-18-((1H-indol-3-yl)methyl)-1-((1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-42-(4-hydroxybenzyl)-19,22,28-tris(hydroxymethyl)-16-isobutyl-45-isopropyl-13-(2-(methylthio)ethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacontan-36-yl)-12,15-di((S)-sec-butyl;Endothelin 1 (swine), mono(trifluoroacetate) (salt);(3S,6S,9S,12S,15S,18S)-3-((1H-Imidazol-5-yl)methyl)-18-((1H-indol-3-yl)methyl)-1-((1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-42-(4-hydroxybenzyl)-19,22,28-tris(hydroxymethyl)-16-isobutyl-45-isopropyl-13-(2-(methylthio)ethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacontan-36-yl)-12,15-di((S)-sec-butyl)-9-(carboxymethyl)-6-isobutyl-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-oic acid tr |
| CAS No. | 394693-38-0 |
Synthetic Route by SureRoute
2. ACYSCL163 Molecular Building Block Synthetic Route
3-((1H-imidazol-4-yl)methyl)-18-((1H-indol-3-yl)methyl)-1-(16-((1H-indol-3-yl)methyl)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-42-(4-hydroxybenzyl)-19,22,28-tris(hydroxymethyl)-13-isobutyl-45-isopropyl-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacontan-36-yl)-12,15-di-sec-butyl-9-(carboxymethyl)-6-isobutyl-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-oic acid
(S)-4-((S)-2-((S)-2-((S)-2-((S)-2-((S)-1-(acetyl-L-leucyl)pyrrolidine-2-carboxamido)-3-hydroxypropanamido)-3-carboxypropanamido)-3-carboxypropanamido)-4-methylpentanamido)-5-(((S)-1-(((S)-1-(((R)-1-(((S)-1-(((S)-1-(((S)-1-(((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)amino)-4-(methylthio)-1-oxobutan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)amino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)amino)-3-mercapto-1-oxopropan-2-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-5-oxopentanoic acid
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