• ChemBase ID: 103776
• Molecular Formular: C74H115N21O17
• Molecular Mass: 1570.8354
• Monoisotopic Mass: 1569.87798133
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(O)C)C(C)C)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)N)Cc1ccccc1
• InChI: InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89,106)(H,90,103)(H,91,107)(H,92,104)(H,93,105)(H,94,109)(H,95,110)(H,111,112)(H4,78,79,82)(H4,80,81,83)
• InChIKey: AGTSSZRZBSNTGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: Prodynorphin 228-240; Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Gln-Phe-Lys-Val-Val-Thr; DYNORPHIN B; Rimorphin

Database IDs

• CAS Number: 83335-41-5
• PubChem SID: 162090438
• PubChem CID: 25078261

CALCULATED PROPERTIES

• Acid pKa: -1.3101517
• H Acceptors: 25
• H Donor: 24
• LogD (pH = 5.5): -13.462449
• LogD (pH = 7.4): -11.362707
• Log P: -8.043679
• Molar Refractivity: 429.3199 cm^3
• Polarizability: 159.4686 Å^3
• Polar Surface Area: 645.89 Å^2
• Rotatable Bonds: 51
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02152805

Source/Species: Porcine

REFERENCES

• Fischli, W., et al., Proc. Natl. Acad. Sci. USA, 79: 5435 (1982).
• Kakidani, H., et al., Nature, 298: 245 (1982).
• Kirkpatrick, D.L., et al., Proc. Natl. Acad. Sci. USA, 79: 6480 (1982).