Account (3S,6S,9S,15S,18S,21S)-9-((1H-indol-3-yl)methyl)-3-(((S)-1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl)-21-((S)-5-amino-5-oxo-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanamido)-18-(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-6-(2-(methylthio)ethyl)-5,8,11,14,17,20-hexaoxo-4,7,10,13,16,19-hexaazatricosanedioic acid
- Catalog No. :
- ACQEIF981
- CAS No. :
- 20994-83-6
- Molecular Formula :
- C58H73N13O18S
- Molecular Weight :
- 1272.36
IUPAC Name:(3S,6S,9S,15S,18S,21S)-9-((1H-indol-3-yl)methyl)-3-(((S)-1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl)-21-((S)-5-amino-5-oxo-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanamido)-18-(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-6-(2-(methylthio)ethyl)-5,8,11,14,17,20-hexaoxo-4,7,10,13,16,19-hexaazatricosanedioic acid
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Product Information
| Product Name | (3S,6S,9S,15S,18S,21S)-9-((1H-indol-3-yl)methyl)-3-(((S)-1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl)-21-((S)-5-amino-5-oxo-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanamido)-18-(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-6-(2-(methylthio)ethyl)-5,8,11,14,17,20-hexaoxo-4,7,10,13,16,19-hexaazatricosanedioic acid |
|---|---|
| IUPAC Name | (3S,6S,9S,15S,18S,21S)-9-((1H-indol-3-yl)methyl)-3-(((S)-1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl)-21-((S)-5-amino-5-oxo-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanamido)-18-(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-6-(2-(methylthio)ethyl)-5,8,11,14,17,20-hexaoxo-4,7,10,13,16,19-hexaazatricosanedioic acid |
| Molecular Formula | C58H73N13O18S |
| Molecular Weight | 1272.36 |
| SMILES | CSCC[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O |
| InChI Key | KVLTWEUIUPCNAM-HYAOXDFASA-N |
| Synonym | PYR-GLN-ASP-TYR-THR-GLY-TRP-MET-ASP-PHE-NH2;GLP-GLN-ASP-TYR-THR-GLY-TRP-MET-ASP-PHE-NH2;CAERULEIN (DESULFATED);CAERULEIN NON-SULFATED;Caerulein, 4-desulfo-;4-Desulfocaerulein;5-Oxo-L-Pro-L-Gln-L-Asp-L-Tyr-L-Thr-Gly-L-Trp-L-Met-L-Asp-L-Phe-NH2;pGlu-Gln-αAsp-Tyr-Thr-Gly-Trp-Met-αAsp-Phe-NH2 |
| CAS No. | 20994-83-6 |
Synthetic Route by SureRoute
2. ACQEIF981 Molecular Building Block Synthetic Route
(3S,6S,9S,15S,18S,21S)-9-((1H-indol-3-yl)methyl)-3-(((S)-1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl)-21-((S)-5-amino-5-oxo-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanamido)-15-((R)-1-hydroxyethyl)-6-(2-(methylthio)ethyl)-5,8,11,14,17,20-hexaoxo-18-(4-(sulfooxy)benzyl)-4,7,10,13,16,19-hexaazatricosanedioic acid
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(2S,5S,8S,11S,17S,20S,23S)-11-((1H-indol-3-yl)methyl)-23-amino-2-benzyl-5-(carboxymethyl)-20-(4-hydroxybenzyl)-8,17-bis(2-(methylthio)ethyl)-4,7,10,13,16,19,22-heptaoxo-3,6,9,12,15,18,21-heptaazapentacosanedioic acid