1. Primary Information
| English name: | Pentagastrin |
| CAS No.: | 5534-95-2 |
| Molecular formula: | C37H49N7O9S |
| Molecular weight: | 767.9 g/mol |
| SMILES: | CC(C)(C)OC(=O)NCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N |
| Structural class: | |
| Other identifiers: |
Acignost Gastrin Pentapeptide Pentagastrin Pentapeptide, Gastrin Peptavlon |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | BR，98% | 280 | 2-8℃ | in stock | - |
| Kehua Intelligence | 25mg | BR，98% | 480 | 2-8℃ | in stock | - |
| Kehua Intelligence | 100mg | BR，98% | 1600 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
4.2 InChI
InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1
4.3 InChIKey
NEYNJQRKHLUJRU-DZUOILHNSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N
4.5 Isomeric SMILES
CC(C)(C)OC(=O)NCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N
