1. Primary Information
| English name: | (9H-fluoren-9-yl)methyl ((R)-1-(((S)-6-((tert-butoxycarbonyl)amino)-1-oxo-1-(4-(pyridin-4-yl)piperazin-1-yl)hexan-2-yl)amino)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl)carbamate |
| CAS No.: | 204693-24-3 |
| Molecular formula: | C44H50BR2N6O7 |
| Molecular weight: | 934.7 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)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46 |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 500mg | 98% | 8240 | -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)-3-(3,5-dibromo-4-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate
4.2 InChI
InChI=1S/C44H50Br2N6O7/c1-44(2,3)59-42(56)48-17-9-8-14-37(41(55)52-22-20-51(21-23-52)29-15-18-47-19-16-29)49-40(54)38(26-28-24-35(45)39(53)36(46)25-28)50-43(57)58-27-34-32-12-6-4-10-30(32)31-11-5-7-13-33(31)34/h4-7,10-13,15-16,18-19,24-25,34,37-38,53H,8-9,14,17,20-23,26-27H2,1-3H3,(H,48,56)(H,49,54)(H,50,57)/t37-,38+/m0/s1
4.3 InChIKey
DHKYACODIMFFOG-QPPIDDCLSA-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)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
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)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
