1. Primary Information
| English name: | Olcegepant |
| CAS No.: | 204697-65-4 |
| Molecular formula: | C38H47BR2N9O5 |
| Molecular weight: | 869.6 g/mol |
| SMILES: | C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)NC(CC4=CC(=C(C(=C4)Br)O)Br)C(=O)NC(CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6 |
| Structural class: | |
| Other identifiers: |
(R-(R*,S*))-N-(2-((5-amino-1-((4-(4-pyridinyl)-1-piperazinyl)carbonyl)pentyl)amino)-1-((3,5-dibromo-4-hydroxyphenyl)methyl)-2-oxoethyl)-4-(1,4-dihydro-2-oxo-3(2H)quinazolinyl)-1-piperidinecarboxamide (R-(R,(R*,S*))-N-(2-(5-amino-1-((4-(4-pyridinyl)-1-piperazinyl)carbonyl) pentyl)amino)-1-((3,5-dibromo-4-hydroxyphenyl)methyl)-2-oxoethyl)-4-(1,4-dihydro-2-oxo-3(2H)-quinazolinyl)-,1-Piperidinecarboxamide BIBN 4096BS BIBN4096BS olcegepant |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 99% | 1510 | -20℃ | in stock | - |
| Kehua Intelligence | 10mg | 99% | 2336 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
4.2 InChI
InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
4.3 InChIKey
ITIXDWVDFFXNEG-JHOUSYSJSA-N
4.4 Canonical SMILES
C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)NC(CC4=CC(=C(C(=C4)Br)O)Br)C(=O)NC(CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6
4.5 Isomeric SMILES
C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)N[C@H](CC4=CC(=C(C(=C4)Br)O)Br)C(=O)N[C@@H](CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6
