Cholecystokinin-J
[CAS# 144396-38-3]

Identification

• Name: Cholecystokinin-J
• Synonyms: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(Tert-Butoxycarbonylamino)-3-(4-Sulfooxyphenyl)Propanoyl]Amino]Hexanoyl]Amino]Acetyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]Hexanoyl]Amino]-4-Oxo-4-(2-Phenylethoxy)Butanoic Acid; (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(Tert-Butoxy-Oxomethyl)Amino]-1-Oxo-3-(4-Sulfooxyphenyl)Propyl]Amino]-1-Oxohexyl]Amino]-1-Oxoethyl]Amino]-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-1-Oxohexyl]Amino]-4-Oxo-4-(2-Phenylethoxy)Butanoic Acid; (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(Tert-Butoxycarbonylamino)-3-(4-Sulfoxyphenyl)Propanoyl]Amino]Hexanoyl]Amino]Acetyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]Hexanoyl]Amino]-4-Keto-4-(2-Phenylethoxy)Butyric Acid
• Molecular Formula: C₄₉H₆₆N₆O₁₆S
• Molecular Weight: 1027.15
• CAS Registry Number: 144396-38-3
• SMILES: [C@H](C(=O)OCCC1=CC=CC=C1)(NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC(=O)OC(C)(C)C)CC2=CC=C(O[S](=O)(=O)O)C=C2)=O)CCCC)=O)=O)CC3=CC=C(O)C=C3)=O)CCCC)=O)CC(=O)O
• InChI: 1S/C49H66N6O16S/c1-6-8-15-36(52-46(63)39(55-48(65)70-49(3,4)5)28-33-19-23-35(24-20-33)71-72(66,67)68)43(60)50-30-41(57)51-38(27-32-17-21-34(56)22-18-32)45(62)53-37(16-9-7-2)44(61)54-40(29-42(58)59)47(64)69-26-25-31-13-11-10-12-14-31/h10-14,17-24,36-40,56H,6-9,15-16,25-30H2,1-5H3,(H,50,60)(H,51,57)(H,52,63)(H,53,62)(H,54,61)(H,55,65)(H,58,59)(H,66,67,68)/t36-,37-,38-,39-,40-/m0/s1
• InChIKey: TUDCKMOFZXPUTC-HECCNADXSA-N

Properties

• Density: 1.302g/cm³ (Cal.)