N-Methyl-L-phenylalanylglycyl-L-leucyl-N-{(2S)-2-[(N-{3-[4-hydroxy-3-(125I)iodophenyl]propanoyl}-L-alpha-aspartyl-L-alpha-aspartyl)amino]-3-phenylpropanoyl}-L-methioninamide
[CAS# 104499-96-9]

Identification

• Name: N-Methyl-L-phenylalanylglycyl-L-leucyl-N-{(2S)-2-[(N-{3-[4-hydroxy-3-(125I)iodophenyl]propanoyl}-L-alpha-aspartyl-L-alpha-aspartyl)amino]-3-phenylpropanoyl}-L-methioninamide
• Synonyms: N-Methylphenylalanine(8)-Substance P (5-11); N-Alpha-(Desamino-3-Iodotyrosyl)-8-Mephe-5,6-Asp-Substance P (5-11); Substance P (5-11), N-Alpha-(Desamino-3-Iodotyrosyl)-8-N-Me-Phe-5,6-Asp-
• Molecular Formula: C₄₉H₆₃IN₈O₁₃S
• Molecular Weight: 1131.05
• CAS Registry Number: 104499-96-9
• SMILES: [125I]C1=CC(=CC=C1O)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC)CC2=CC=CC=C2)CC(C)C)CCSC)CC3=CC=CC=C3)CC(=O)O)CC(=O)O
• InChI: 1S/C49H63IN8O13S/c1-28(2)21-35(54-41(61)27-52-44(66)34(51-3)23-29-11-7-5-8-12-29)46(68)55-33(19-20-72-4)45(67)58-49(71)36(24-30-13-9-6-10-14-30)56-48(70)38(26-43(64)65)57-47(69)37(25-42(62)63)53-40(60)18-16-31-15-17-39(59)32(50)22-31/h5-15,17,22,28,33-38,51,59H,16,18-21,23-27H2,1-4H3,(H,52,66)(H,53,60)(H,54,61)(H,55,68)(H,56,70)(H,57,69)(H,62,63)(H,64,65)(H,58,67,71)/t33-,34-,35-,36-,37-,38-/m0/s1/i50-2
• InChIKey: VPONZIGMMCEIDS-JHROSDENSA-N

Properties

• Density: 1.421g/cm³ (Cal.)