1. Primary Information
| English name: | Ibrutinib-biotin |
| CAS No.: | 1599432-18-4 |
| Molecular formula: | C56H80N12O9S |
| Molecular weight: | 1097.4 g/mol |
| SMILES: | CN(CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)CC=CC(=O)N3CCCC(C3)N4C5=NC=NC(=C5C(=N4)C6=CC=C(C=C6)OC7=CC=CC=C7)N |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 99% | 6000 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide
4.2 InChI
InChI=1S/C56H80N12O9S/c1-66(30-11-21-50(72)67-31-10-14-42(38-67)68-55-51(54(57)61-40-62-55)52(65-68)41-22-24-44(25-23-41)77-43-15-3-2-4-16-43)29-8-7-26-58-48(70)19-9-20-49(71)60-28-13-33-75-35-37-76-36-34-74-32-12-27-59-47(69)18-6-5-17-46-53-45(39-78-46)63-56(73)64-53/h2-4,11,15-16,21-25,40,42,45-46,53H,5-10,12-14,17-20,26-39H2,1H3,(H,58,70)(H,59,69)(H,60,71)(H2,57,61,62)(H2,63,64,73)/b21-11+/t42-,45+,46+,53+/m1/s1
4.3 InChIKey
MZBZKVGVMZPBPH-AQXPWDSUSA-N
4.4 Canonical SMILES
CN(CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)CC=CC(=O)N3CCCC(C3)N4C5=NC=NC(=C5C(=N4)C6=CC=C(C=C6)OC7=CC=CC=C7)N
4.5 Isomeric SMILES
CN(CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C/C=C/C(=O)N3CCC[C@H](C3)N4C5=NC=NC(=C5C(=N4)C6=CC=C(C=C6)OC7=CC=CC=C7)N
