1. Primary Information
| English name: | tert-Butyl ((S)-5-((R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanamido)-6-oxo-6-(4-(pyridin-4-yl)piperazin-1-yl)hexyl)carbamate |
| CAS No.: | 204693-44-7 |
| Molecular formula: | C29H40BR2N6O5 |
| Molecular weight: | 712.5 g/mol |
| SMILES: | CC(C)(C)OC(=O)NCCCCC(C(=O)N1CCN(CC1)C2=CC=NC=C2)NC(=O)C(CC3=CC(=C(C(=C3)Br)O)Br)N |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100mg | 98% | 1664 | -20℃ | in stock | - |
| Kehua Intelligence | 250mg | 98% | 2768 | -20℃ | in stock | - |
| Kehua Intelligence | 500mg | 98% | 3920 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tert-butyl N-[(5S)-5-[[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate
4.2 InChI
InChI=1S/C29H40Br2N6O5/c1-29(2,3)42-28(41)34-9-5-4-6-24(27(40)37-14-12-36(13-15-37)20-7-10-33-11-8-20)35-26(39)23(32)18-19-16-21(30)25(38)22(31)17-19/h7-8,10-11,16-17,23-24,38H,4-6,9,12-15,18,32H2,1-3H3,(H,34,41)(H,35,39)/t23-,24+/m1/s1
4.3 InChIKey
BIIQEMGIHKZLOH-RPWUZVMVSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCCCC(C(=O)N1CCN(CC1)C2=CC=NC=C2)NC(=O)C(CC3=CC(=C(C(=C3)Br)O)Br)N
4.5 Isomeric SMILES
CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C2=CC=NC=C2)NC(=O)[C@@H](CC3=CC(=C(C(=C3)Br)O)Br)N
