Tyr(0)-(4'-N3)Phe(8)-Nle(11)-Substance P
[CAS# 112396-65-3]

Identification

• Name: Tyr(0)-(4'-N3)Phe(8)-Nle(11)-Substance P
• Synonyms: Substance P, Tyrosyl(0)-4'-Azidophenylalanyl(8)-Norleucine(11)-; T-N3-P-N-Sp; Tyr-8-(4'-N3)Phe-11-Nle-Substance P
• Molecular Formula: C₇₃H₁₀₈N₂₂O₁₅
• Molecular Weight: 1533.79
• CAS Registry Number: 112396-65-3
• SMILES: [C@H](C(=O)NCC(N[C@H](C(=O)N[C@H](C(N)=O)CCCC)CC(C)C)=O)(NC(=O)[C@@H](NC([C@H](CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@H](N)CC2=CC=C(C=C2)O)CCCNC(N)=N)CCC3)CCCCN)CCC(=O)N)=O)CC4=CC=CC=C4)CC5=CC=C(C=C5)N=[N+]=[N-]
• InChI: 1S/C73H108N22O15/c1-4-5-16-49(62(78)100)85-67(105)54(37-42(2)3)84-61(99)41-83-64(102)55(40-45-21-25-46(26-22-45)92-93-81)90-68(106)56(39-43-14-7-6-8-15-43)91-66(104)50(29-31-59(76)97)86-65(103)51(30-32-60(77)98)87-69(107)57-19-12-35-94(57)71(109)52(17-9-10-33-74)89-70(108)58-20-13-36-95(58)72(110)53(18-11-34-82-73(79)80)88-63(101)48(75)38-44-23-27-47(96)28-24-44/h6-8,14-15,21-28,42,48-58,96H,4-5,9-13,16-20,29-41,74-75H2,1-3H3,(H2,76,97)(H2,77,98)(H2,78,100)(H,83,102)(H,84,99)(H,85,105)(H,86,103)(H,87,107)(H,88,101)(H,89,108)(H,90,106)(H,91,104)(H4,79,80,82)/t48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+/m1/s1
• InChIKey: NFJSTDGVSUMKHD-BBFDPRBZSA-N