Account Aspartocin
- Catalog No. :
- ACKQAH976
- CAS No. :
- 4117-65-1
- Molecular Formula :
- C42H64N12O12S2
- Molecular Weight :
- 993.18
IUPAC Name:2,2'-((4R,7S,10S,13S,16S,19R)-19-amino-4-((S)-2-(((S)-1-((2-amino-2-oxoethyl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)pyrrolidine-1-carbonyl)-13-((S)-sec-butyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-7,10-diyl)diacetamide
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Product Information
| Product Name | Aspartocin |
|---|---|
| IUPAC Name | 2,2'-((4R,7S,10S,13S,16S,19R)-19-amino-4-((S)-2-(((S)-1-((2-amino-2-oxoethyl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)pyrrolidine-1-carbonyl)-13-((S)-sec-butyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-7,10-diyl)diacetamide |
| Molecular Formula | C42H64N12O12S2 |
| Molecular Weight | 993.18 |
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O |
| InChI Key | VIFAMMRBZBWEID-BQGUCLBMSA-N |
| Synonym | AIDS166735;OXYTOCIN,8-L-ARGININE;A 8999;A8999;A-8999 |
| CAS No. | 4117-65-1 |
Synthetic Route by SureRoute
2. ACKQAH976 Molecular Building Block Synthetic Route
(2S,2'S)-1,1'-((4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,39-diamino-7,27-bis(2-amino-2-oxoethyl)-10,30-bis(3-amino-3-oxopropyl)-13,33-di((S)-sec-butyl)-16,36-bis(4-hydroxybenzyl)-6,9,12,15,18,26,29,32,35,38-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,25,28,31,34,37-decaazacyclotetracontane-4,24-dicarbonyl)bis(N-((S)-1-((2-amino-2-oxoethyl)amino)-4-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide)
(2S,2'S)-1,1'-((4R,7S,10S,13S,16S,19R,24R,27S,30S,33S,36S,39R)-19,24-diamino-7,36-bis(2-amino-2-oxoethyl)-10,33-bis(3-amino-3-oxopropyl)-13,30-di((S)-sec-butyl)-16,27-bis(4-hydroxybenzyl)-6,9,12,15,18,25,28,31,34,37-decaoxo-1,2,21,22-tetrathia-5,8,11,14,17,26,29,32,35,38-decaazacyclotetracontane-4,39-dicarbonyl)bis(N-((S)-1-((2-amino-2-oxoethyl)amino)-4-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide)
(S)-1-((4R,7S,10S,13S,16S,19R)-19-acetamido-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-((S)-sec-butyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)-N-((S)-1-((2-amino-2-oxoethyl)amino)-4-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide