5-(4-Aminopiperidyl-1-carbonyl)-L-2,6-phe-beta-ala-(4S-amino-3S-hydroxy-5-cyclohexyl)-pentancarbonyl-L-ile-aminomethyl-4-amino-2-methylpyrimidine citrate
[CAS# 126722-78-9]

Identification

• Name: 5-(4-Aminopiperidyl-1-carbonyl)-L-2,6-phe-beta-ala-(4S-amino-3S-hydroxy-5-cyclohexyl)-pentancarbonyl-L-ile-aminomethyl-4-amino-2-methylpyrimidine citrate
• Synonyms: 4-Amino-N-[(1S)-2-[[3-[[(4S)-4-Amino-5-Cyclohexyl-3-Hydroxy-Pentanoyl]-[(2S,3S)-2-[(4-Amino-2-Methyl-Pyrimidin-5-Yl)Methylamino]-3-Methyl-Pentanoyl]Amino]-3-Oxo-Propyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Piperidine-1-Carboxamide; Citric Acid; 4-Amino-N-[(1S)-2-[[3-[[(4S)-4-Amino-5-Cyclohexyl-3-Hydroxy-1-Oxopentyl]-[(2S,3S)-2-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methylamino]-3-Methyl-1-Oxopentyl]Amino]-3-Oxopropyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]-1-Piperidinecarboxamide; Citric Acid; 4-Amino-N-[(1S)-2-[[3-[[(4S)-4-Amino-5-Cyclohexyl-3-Hydroxy-Pentanoyl]-[(2S,3S)-2-[(4-Amino-2-Methyl-Pyrimidin-5-Yl)Methylamino]-3-Methyl-Pentanoyl]Amino]-3-Keto-Propyl]Amino]-1-(Benzyl)-2-Keto-Ethyl]Piperidine-1-Carboxamide; Citric Acid
• Molecular Formula: C₄₇H₇₂N₁₀O₁₃
• Molecular Weight: 985.15
• CAS Registry Number: 126722-78-9
• SMILES: [C@@H](NCC1=CN=C(N=C1N)C)(C(=O)N(C(=O)CC(O)[C@@H](N)CC2CCCCC2)C(=O)CCNC(=O)[C@@H](NC(=O)N3CCC(N)CC3)CC4=CC=CC=C4)[C@H](CC)C.C(C(O)(C(=O)O)CC(=O)O)C(=O)O
• InChI: 1S/C41H64N10O6.C6H8O7/c1-4-26(2)37(47-25-30-24-46-27(3)48-38(30)44)40(56)51(36(54)23-34(52)32(43)21-28-11-7-5-8-12-28)35(53)15-18-45-39(55)33(22-29-13-9-6-10-14-29)49-41(57)50-19-16-31(42)17-20-50;7-3(8)1-6(13,5(11)12)2-4(9)10/h6,9-10,13-14,24,26,28,31-34,37,47,52H,4-5,7-8,11-12,15-23,25,42-43H2,1-3H3,(H,45,55)(H,49,57)(H2,44,46,48);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t26-,32-,33-,34?,37-;/m0./s1
• InChIKey: CJGVCWKXZSDVRK-DFQVXBJQSA-N