Bolton Hunter-Cholecystokinin Nonapeptide
[CAS# 117829-67-1]

Identification

• Name: Bolton Hunter-Cholecystokinin Nonapeptide
• Synonyms: (3S)-3-[[(2S)-2-Amino-5-Guanidino-Pentanoyl]Amino]-4-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Carbamoyl]-3-Hydroxy-3-Oxo-Propyl]Carbamoyl]-3-Methylsulfanyl-Propyl]Amino]-1-(1H-Indol-3-Ylmethyl)-2-Oxo-Ethyl]Amino]-2-Oxo-Ethyl]Carbamoyl]-2-Methyl-Propyl]Amino]-2-Oxo-1-[(4-Sulfooxyphenyl)Methyl]Ethyl]Amino]-4-Oxo-Butanoic Acid; (3S)-3-[[(2S)-2-Amino-5-Guanidino-1-Oxopentyl]Amino]-4-[[(1S)-2-[[(1S)-1-[[[2-[[(1S)-2-[[(1S)-1-[[[(1S)-1-[[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-Oxomethyl]-3-Hydroxy-3-Oxopropyl]Amino]-Oxomethyl]-3-(Methylthio)Propyl]Amino]-1-(1H-Indol-3-Ylmethyl)-2-Oxoethyl]Amino]-2-Oxoethyl]Amino]-Oxomethyl]-2-Methylpropyl]Amino]-2-Oxo-1-[(4-Sulfooxyphenyl)Methyl]Ethyl]Amino]-4-Oxobutanoic Acid; (3S)-4-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-Amino-1-(Benzyl)-2-Keto-Ethyl]Carbamoyl]-3-Hydroxy-3-Keto-Propyl]Carbamoyl]-3-(Methylthio)Propyl]Amino]-1-(1H-Indol-3-Ylmethyl)-2-Keto-Ethyl]Amino]-2-Keto-Ethyl]Carbamoyl]-2-Methyl-Propyl]Amino]-2-Keto-1-(4-Sulfoxybenzyl)Ethyl]Amino]-3-[[(2S)-2-Amino-5-Guanidino-Pentanoyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₅₅H₇₄N₁₄O₁₇S₂
• Molecular Weight: 1267.39
• CAS Registry Number: 117829-67-1
• SMILES: [C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)CC(O)=O)CC1=CC=C(O[S](O)(=O)=O)C=C1)(C(C)C)C(=O)NCC(=O)N[C@@H](CC2=C[NH]C3=CC=CC=C23)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N
• InChI: 1S/C55H74N14O17S2/c1-29(2)46(69-53(81)39(23-31-15-17-33(18-16-31)86-88(83,84)85)67-52(80)41(25-44(71)72)66-48(76)35(56)13-9-20-60-55(58)59)54(82)62-28-43(70)63-40(24-32-27-61-36-14-8-7-12-34(32)36)50(78)64-37(19-21-87-3)49(77)68-42(26-45(73)74)51(79)65-38(47(57)75)22-30-10-5-4-6-11-30/h4-8,10-12,14-18,27,29,35,37-42,46,61H,9,13,19-26,28,56H2,1-3H3,(H2,57,75)(H,62,82)(H,63,70)(H,64,78)(H,65,79)(H,66,76)(H,67,80)(H,68,77)(H,69,81)(H,71,72)(H,73,74)(H4,58,59,60)(H,83,84,85)/t35-,37-,38-,39-,40-,41-,42-,46-/m0/s1
• InChIKey: XABUVDVSEMIDIN-QOHRKOJGSA-N

Properties

• Density: 1.521g/cm³ (Cal.)