[D-Pro2, D-Trp7,9]-Substance P
[CAS# 80434-86-2]

Identification

• Name: [D-Pro2, D-Trp7,9]-Substance P
• Synonyms: 2-Pro-7,9-Trp-Substance P; Dt 79; Dt-79
• Molecular Formula: C₇₄H₁₀₆N₂₀O₁₃S
• Molecular Weight: 1515.84
• CAS Registry Number: 80434-86-2
• SMILES: [C@@H]1(CCCN1C([C@H](CCCNC(=N)N)N)=O)C(N[C@H](C(N2CCC[C@H]2C(N[C@H](C(NC(C(N[C@@H](C(N[C@H](C(N[C@H](CC3=C[NH]C4=C3C=CC=C4)C(=O)NC(CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)=O)CC5=CC=CC=C5)=O)CC6=C[NH]C7=C6C=CC=C7)=O)CCC(=O)N)=O)CCC(N)=O)=O)=O)CCCCN)=O
• InChI: 1S/C74H106N20O13S/c1-42(2)36-55(66(100)85-51(63(79)97)30-35-108-3)89-68(102)58(39-45-41-84-50-22-10-8-19-47(45)50)92-67(101)56(37-43-16-5-4-6-17-43)90-69(103)57(38-44-40-83-49-21-9-7-18-46(44)49)91-65(99)52(26-28-61(77)95)86-64(98)53(27-29-62(78)96)87-70(104)60-25-15-34-94(60)73(107)54(23-11-12-31-75)88-71(105)59-24-14-33-93(59)72(106)48(76)20-13-32-82-74(80)81/h4-10,16-19,21-22,40-42,48,51-60,83-84H,11-15,20,23-39,75-76H2,1-3H3,(H2,77,95)(H2,78,96)(H2,79,97)(H,85,100)(H,86,98)(H,87,104)(H,88,105)(H,89,102)(H,90,103)(H,91,99)(H,92,101)(H4,80,81,82)/t48-,51-,52?,53-,54-,55?,56-,57+,58+,59+,60-/m0/s1
• InChIKey: ARZXOJGZBACSSO-OLMCGDJQSA-N

Properties

• Density: 1.45g/cm³ (Cal.)