Account (S)-5-(((1R,4S,7S,10S,13S,16R,19S,22S,25R,32S,38R)-10-(2-amino-2-oxoethyl)-38-(((S)-1-carboxy-3-methylbutyl)carbamoyl)-22-(2-carboxyethyl)-32-((R)-1-hydroxyethyl)-19-isobutyl-7,13-diisopropyl-4-methyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecaazabicyclo[14.13.13]dotetracontan-25-yl)amino)-4-((S)-3-carboxy-2-((S)-2,4-diamino-4-oxobutanamido)propanamido)-5-oxopentanoic acid--acetic acid (1/1)
- Catalog No. :
- ACJHQT067
- CAS No. :
- 1075732-84-1
- Molecular Formula :
- C67H108N18O28S4
- Molecular Weight :
- 1741.97
IUPAC Name:(S)-5-(((1R,4S,7S,10S,13S,16R,19S,22S,25R,32S,38R)-10-(2-amino-2-oxoethyl)-38-(((S)-1-carboxy-3-methylbutyl)carbamoyl)-22-(2-carboxyethyl)-32-((R)-1-hydroxyethyl)-19-isobutyl-7,13-diisopropyl-4-methyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecaazabicyclo[14.13.13]dotetracontan-25-yl)amino)-4-((S)-3-carboxy-2-((S)-2,4-diamino-4-oxobutanamido)propanamido)-5-oxopentanoic acid--acetic acid (1/1)
![(S)-5-(((1R,4S,7S,10S,13S,16R,19S,22S,25R,32S,38R)-10-(2-amino-2-oxoethyl)-38-(((S)-1-carboxy-3-methylbutyl)carbamoyl)-22-(2-carboxyethyl)-32-((R)-1-hydroxyethyl)-19-isobutyl-7,13-diisopropyl-4-methyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecaazabicyclo[14.13.13]dotetracontan-25-yl)amino)-4-((S)-3-carboxy-2-((S)-2,4-diamino-4-oxobutanamido)propanamido)-5-oxopentanoic acid--acetic acid (1/1) structure diagram](/images/productimg/no-pic.svg)
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Product Information
| Product Name | (S)-5-(((1R,4S,7S,10S,13S,16R,19S,22S,25R,32S,38R)-10-(2-amino-2-oxoethyl)-38-(((S)-1-carboxy-3-methylbutyl)carbamoyl)-22-(2-carboxyethyl)-32-((R)-1-hydroxyethyl)-19-isobutyl-7,13-diisopropyl-4-methyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecaazabicyclo[14.13.13]dotetracontan-25-yl)amino)-4-((S)-3-carboxy-2-((S)-2,4-diamino-4-oxobutanamido)propanamido)-5-oxopentanoic acid--acetic acid (1/1) |
|---|---|
| IUPAC Name | (S)-5-(((1R,4S,7S,10S,13S,16R,19S,22S,25R,32S,38R)-10-(2-amino-2-oxoethyl)-38-(((S)-1-carboxy-3-methylbutyl)carbamoyl)-22-(2-carboxyethyl)-32-((R)-1-hydroxyethyl)-19-isobutyl-7,13-diisopropyl-4-methyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecaazabicyclo[14.13.13]dotetracontan-25-yl)amino)-4-((S)-3-carboxy-2-((S)-2,4-diamino-4-oxobutanamido)propanamido)-5-oxopentanoic acid--acetic acid (1/1) |
| Molecular Formula | C67H108N18O28S4 |
| Molecular Weight | 1741.97 |
| SMILES | CC(=O)O.CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)O |
| InChI Key | NTDAGCOLNINBIG-DVBUSZEGSA-N |
| Synonym | Plecanatide acetate;L-Leucine, L-asparaginyl-L-α-aspartyl-L-α-glutamyl-L-cysteinyl-L-α-glutamyl-L-leucyl-L-cysteinyl-L-valyl-L-asparaginyl-L-valyl-L-alanyl-L-cysteinyl-L-threonylglycyl-L-cysteinyl-, cyclic (4→12),(7→15)-bis(disulfide), acetate (1:1) |
| CAS No. | 1075732-84-1 |
| PubChem CID | 168011839 |
Synthetic Route by SureRoute
2. ACJHQT067 Molecular Building Block Synthetic Route
(S)-5-(((1R,4S,7S,10S,13S,16R,19S,22S,25R,32S,38R)-10-(2-Amino-2-oxoethyl)-38-(((S)-1-carboxy-3-methylbutyl)carbamoyl)-22-(2-carboxyethyl)-32-((R)-1-hydroxyethyl)-19-isobutyl-7,13-diisopropyl-4-methyl-3,6,9,12,15,18,21,24,30,33,36-undecaoxo-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecaazabicyclo[14.13.13]dotetracontan-25-yl)amino)-4-((S)-3-carboxy-2-((S)-2,4-diamino-4-oxobutanamido)propanamido)-5-oxopentanoic acid
2,2'-((4R,10S,13S,16S,19S,22S,28S,31S,34S,37R)-37-amino-34-((S)-sec-butyl)-4-carboxy-22-(2-carboxyethyl)-16,31-bis((R)-1-hydroxyethyl)-10-(hydroxymethyl)-19,38,38-trimethyl-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-13,28-diyl)diacetic acid compound with acetic acid (1:1)
2,2'-((4R,10S,13S,16S,19S,22S,28S,31S,34S,37R)-37-amino-34-((S)-sec-butyl)-4-carboxy-22-(2-carboxyethyl)-16,31-bis((R)-1-hydroxyethyl)-10-(hydroxymethyl)-19,38,38-trimethyl-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriacontane-13,28-diyl)diacetic acid