Account (3S,6S,9S,12R)-1-((4R,7S,10S,13S,16S,19S,25S,28R)-28-((S)-2-((S)-2-acetamido-5-methylhexanamido)-3-(4-hydroxyphenyl)propanamido)-25-(tert-butyl)-13-(carboxymethyl)-19-((1-(carboxymethyl)piperidin-4-yl)methyl)-7-(4-hydroxybenzyl)-10-isopropyl-6,9,12,15,18,21,24,27-octaoxo-16-(piperidin-4-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclononacosan-4-yl)-12-carbamoyl-3-((5-fluoro-1H-indol-3-yl)methyl)-9-(2-hydroxypropan-2-yl)-1,4,7,10-tetraoxo-6-((S)-1-phenylethyl)-2,5,8,11-tetraazapentadecan-15-oic acid
- Catalog No. :
- ACQGJE812
- CAS No. :
- -
- Molecular Formula :
- C99H138FN19O25S2
- Molecular Weight :
- 2077.43
IUPAC Name:(3S,6S,9S,12R)-1-((4R,7S,10S,13S,16S,19S,25S,28R)-28-((S)-2-((S)-2-acetamido-5-methylhexanamido)-3-(4-hydroxyphenyl)propanamido)-25-(tert-butyl)-13-(carboxymethyl)-19-((1-(carboxymethyl)piperidin-4-yl)methyl)-7-(4-hydroxybenzyl)-10-isopropyl-6,9,12,15,18,21,24,27-octaoxo-16-(piperidin-4-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclononacosan-4-yl)-12-carbamoyl-3-((5-fluoro-1H-indol-3-yl)methyl)-9-(2-hydroxypropan-2-yl)-1,4,7,10-tetraoxo-6-((S)-1-phenylethyl)-2,5,8,11-tetraazapentadecan-15-oic acid
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Product Information
| Product Name | (3S,6S,9S,12R)-1-((4R,7S,10S,13S,16S,19S,25S,28R)-28-((S)-2-((S)-2-acetamido-5-methylhexanamido)-3-(4-hydroxyphenyl)propanamido)-25-(tert-butyl)-13-(carboxymethyl)-19-((1-(carboxymethyl)piperidin-4-yl)methyl)-7-(4-hydroxybenzyl)-10-isopropyl-6,9,12,15,18,21,24,27-octaoxo-16-(piperidin-4-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclononacosan-4-yl)-12-carbamoyl-3-((5-fluoro-1H-indol-3-yl)methyl)-9-(2-hydroxypropan-2-yl)-1,4,7,10-tetraoxo-6-((S)-1-phenylethyl)-2,5,8,11-tetraazapentadecan-15-oic acid |
|---|---|
| IUPAC Name | (3S,6S,9S,12R)-1-((4R,7S,10S,13S,16S,19S,25S,28R)-28-((S)-2-((S)-2-acetamido-5-methylhexanamido)-3-(4-hydroxyphenyl)propanamido)-25-(tert-butyl)-13-(carboxymethyl)-19-((1-(carboxymethyl)piperidin-4-yl)methyl)-7-(4-hydroxybenzyl)-10-isopropyl-6,9,12,15,18,21,24,27-octaoxo-16-(piperidin-4-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclononacosan-4-yl)-12-carbamoyl-3-((5-fluoro-1H-indol-3-yl)methyl)-9-(2-hydroxypropan-2-yl)-1,4,7,10-tetraoxo-6-((S)-1-phenylethyl)-2,5,8,11-tetraazapentadecan-15-oic acid |
| Molecular Formula | C99H138FN19O25S2 |
| Molecular Weight | 2077.43 |
| SMILES | O=C(O)CN1CCC(CC1)C[C@H]2C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CSSC[C@H](NC([C@@H](NC([C@H](CCC(C)C)NC(C)=O)=O)CC3=CC=C(O)C=C3)=O)C(N[C@H](C(NCC(N2)=O)=O)C(C)(C)C)=O)C(N[C@H](C(N[C@@H]([C@@H](C)C4=CC=CC=C4)C(N[C@H](C(N[C@H](CCC(O)=O)C(N)=O)=O)C(C)(O)C)=O)=O)CC5=CNC6=C5C=C(F)C=C6)=O)=O)CC7=CC=C(O)C=C7)=O)C(C)C)=O)CC(O)=O)=O)CC8CCNCC8)=O |
| InChI Key | VTIZAIIOBRXJIT-ITVWMCIUSA-N |
Safety Data
- Pictogram
- Signal Word
- Warning
- Hazard Statement(s)
- H302-H315-H319-H335
- Precautionary Statement(s)
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Synthetic Route by SureRoute
2. ACQGJE812 Molecular Building Block Synthetic Route
5-((1-(2-((1-((13-((1H-indol-3-yl)methyl)-10-(4-aminobutyl)-16-benzyl-4-((1-carboxy-2-methylpropyl)carbamoyl)-7-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl)amino)-3-carboxy-1-oxopropan-2-yl)carbamoyl)pyrrolidin-1-yl)-3-hydroxy-1-oxobutan-2-yl)amino)-4-amino-5-oxopentanoic acid
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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