Account 2,2'-(4-((18-amino-14-((4-((1-((4-amino-1-carboxy-4-oxobutyl)amino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)carbamoyl)-7-(3-guanidinopropyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundecan-10-yl)carbamoyl)-11-(4-aminobutyl)-6,9,12-trioxo-2-thia-7,10,13-triazaoctadecan-5-yl)carbamoyl)-7,34-bis(4-aminobutyl)-37-(2-(2-(2-(10-(4-aminobutyl)-22-(3-benzyl-9,15-bis(carboxymethyl)-6-(1-hydroxyethyl)-12-isopropyl-1,4,7,10,13-pentaoxo-1-(5-oxopyrrolidin-2-yl)-2,5,8,11,14-pentaazahexadecan-16-amido)-7-(2-carboxyethyl)-13,19-bis(hydroxymethyl)-16-isopropyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamido)-3-(1H-indol-3-yl)propanamido)-3-hydroxypropanamido)-3-methylbutanamido)-25-benzyl-13-(3-guanidinopropyl)-28-isobutyl-19-isopropyl-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-16,31-diyl)diacetic acid
- Catalog No. :
- ACCIQX309
- CAS No. :
- 129203-60-7
- Molecular Formula :
- C179H274N50O55S7
- Molecular Weight :
- 4230.92
IUPAC Name:2,2'-(4-((18-amino-14-((4-((1-((4-amino-1-carboxy-4-oxobutyl)amino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)carbamoyl)-7-(3-guanidinopropyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundecan-10-yl)carbamoyl)-11-(4-aminobutyl)-6,9,12-trioxo-2-thia-7,10,13-triazaoctadecan-5-yl)carbamoyl)-7,34-bis(4-aminobutyl)-37-(2-(2-(2-(10-(4-aminobutyl)-22-(3-benzyl-9,15-bis(carboxymethyl)-6-(1-hydroxyethyl)-12-isopropyl-1,4,7,10,13-pentaoxo-1-(5-oxopyrrolidin-2-yl)-2,5,8,11,14-pentaazahexadecan-16-amido)-7-(2-carboxyethyl)-13,19-bis(hydroxymethyl)-16-isopropyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamido)-3-(1H-indol-3-yl)propanamido)-3-hydroxypropanamido)-3-methylbutanamido)-25-benzyl-13-(3-guanidinopropyl)-28-isobutyl-19-isopropyl-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-16,31-diyl)diacetic acid
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| Product Name | 2,2'-(4-((18-amino-14-((4-((1-((4-amino-1-carboxy-4-oxobutyl)amino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)carbamoyl)-7-(3-guanidinopropyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundecan-10-yl)carbamoyl)-11-(4-aminobutyl)-6,9,12-trioxo-2-thia-7,10,13-triazaoctadecan-5-yl)carbamoyl)-7,34-bis(4-aminobutyl)-37-(2-(2-(2-(10-(4-aminobutyl)-22-(3-benzyl-9,15-bis(carboxymethyl)-6-(1-hydroxyethyl)-12-isopropyl-1,4,7,10,13-pentaoxo-1-(5-oxopyrrolidin-2-yl)-2,5,8,11,14-pentaazahexadecan-16-amido)-7-(2-carboxyethyl)-13,19-bis(hydroxymethyl)-16-isopropyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamido)-3-(1H-indol-3-yl)propanamido)-3-hydroxypropanamido)-3-methylbutanamido)-25-benzyl-13-(3-guanidinopropyl)-28-isobutyl-19-isopropyl-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-16,31-diyl)diacetic acid |
|---|---|
| IUPAC Name | 2,2'-(4-((18-amino-14-((4-((1-((4-amino-1-carboxy-4-oxobutyl)amino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)carbamoyl)-7-(3-guanidinopropyl)-6,9-dioxo-1,2-dithia-5,8-diazacycloundecan-10-yl)carbamoyl)-11-(4-aminobutyl)-6,9,12-trioxo-2-thia-7,10,13-triazaoctadecan-5-yl)carbamoyl)-7,34-bis(4-aminobutyl)-37-(2-(2-(2-(10-(4-aminobutyl)-22-(3-benzyl-9,15-bis(carboxymethyl)-6-(1-hydroxyethyl)-12-isopropyl-1,4,7,10,13-pentaoxo-1-(5-oxopyrrolidin-2-yl)-2,5,8,11,14-pentaazahexadecan-16-amido)-7-(2-carboxyethyl)-13,19-bis(hydroxymethyl)-16-isopropyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamido)-3-(1H-indol-3-yl)propanamido)-3-hydroxypropanamido)-3-methylbutanamido)-25-benzyl-13-(3-guanidinopropyl)-28-isobutyl-19-isopropyl-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-16,31-diyl)diacetic acid |
| MDL No. | MFCD00131365 |
| Molecular Formula | C179H274N50O55S7 |
| Molecular Weight | 4230.92 |
| SMILES | CSCCC(NC(=O)C1CSSCC(NC(=O)C(NC(=O)C(CO)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C2CSSCC(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(CC3=CC=CC=C3)NC(=O)C3CCC(=O)N3)C(C)O)C(C)C)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)N2)C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCCN)C(=O)N1)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC1CSSCC(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NC(CCC(N)=O)C(=O)O)NC(=O)C(CCCNC(=N)N)NC1=O |
| InChI Key | VDNVVLOBNHIMQA-UHFFFAOYSA-N |
| Synonym | GTPL4218 | IBERIOTOXIN SCORPION BUTHUS TAMULUS | IbTX | 773HER9B6T | HB1053 | C179H276N50O56S7 | UNII-773HER9B6T | DTXSID801045948 | Iberiotoxin | Iberiotoxin, from Buthus tamulus, >=85% (HPLC) | Iberiatoxin |
| CAS No. | 129203-60-7 |
| PubChem CID | 16132435 |
Synthetic Route by SureRoute
2. ACCIQX309 Molecular Building Block Synthetic Route
(6S,9S,12S,15S)-1,15-diamino-6-(((3R,8R,11S,14S,20S,23S,26S,29S,34aS)-3-(((S)-1-(((S)-4-carboxy-1-(((S)-1-carboxy-2-methylpropyl)amino)-1-oxobutan-2-yl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)carbamoyl)-20,29-bis(3-guanidinopropyl)-26-(4-hydroxybenzyl)-14,23-diisopropyl-11-(2-(methylthio)ethyl)-1,9,12,15,18,21,24,27,30-nonaoxodotriacontahydropyrrolo[2,1-g][1,2]dithia[5,8,11,14,17,20,23,26,29]nonaazacyclodotriacontin-8-yl)carbamoyl)-12-((R)-1-hydroxyethyl)-1-imino-9-(2-(methylthio)ethyl)-8,11,14-trioxo-2,7,10,13-tetraazaheptadecan-17-oic acid
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