N-(N-(N-(3-((N-(N-(1-L-histidyl-L-prolyl)-L-phenylalanyl)-L-histidyl)amino)-2-hydroxy-5-methylhexyl)-L-valyl)-L-isoleucyl)-L-Phenylalanine methyl ester
[CAS# 101559-44-8]

Identification

• Name: N-(N-(N-(3-((N-(N-(1-L-histidyl-L-prolyl)-L-phenylalanyl)-L-histidyl)amino)-2-hydroxy-5-methylhexyl)-L-valyl)-L-isoleucyl)-L-Phenylalanine methyl ester
• Synonyms: Methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(3H-Imidazol-4-Yl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-Phenyl-Propanoyl]Amino]-3-(3H-Imidazol-4-Yl)Propanoyl]Amino]-2-Hydroxy-5-Methyl-Hexyl]Amino]-3-Methyl-Butanoyl]Amino]-3-Methyl-Pentanoyl]Amino]-3-Phenyl-Propanoate; (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-Amino-3-(3H-Imidazol-4-Yl)-1-Oxopropyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]-3-(3H-Imidazol-4-Yl)-1-Oxopropyl]Amino]-2-Hydroxy-5-Methylhexyl]Amino]-3-Methyl-1-Oxobutyl]Amino]-3-Methyl-1-Oxopentyl]Amino]-3-Phenylpropanoic Acid Methyl Ester; (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[3-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(3H-Imidazol-4-Yl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-Phenyl-Propanoyl]Amino]-3-(3H-Imidazol-4-Yl)Propanoyl]Amino]-2-Hydroxy-5-Methyl-Hexyl]Amino]-3-Methyl-Butanoyl]Amino]-3-Methyl-Pentanoyl]Amino]-3-Phenyl-Propionic Acid Methyl Ester
• Molecular Formula: C₅₄H₇₈N₁₂O₉
• Molecular Weight: 1039.29
• CAS Registry Number: 101559-44-8
• SMILES: [C@@H]1(N(CCC1)C(=O)[C@@H](N)CC2=CN=C[NH]2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@H](C(=O)NC(C(O)CN[C@@H](C(C)C)C(=O)N[C@@H]([C@H](CC)C)C(=O)N[C@@H](CC4=CC=CC=C4)C(OC)=O)CC(C)C)CC5=CN=C[NH]5
• InChI: 1S/C54H78N12O9/c1-8-34(6)47(52(72)64-43(54(74)75-7)24-36-18-13-10-14-19-36)65-51(71)46(33(4)5)58-29-45(67)40(22-32(2)3)61-49(69)42(26-38-28-57-31-60-38)62-48(68)41(23-35-16-11-9-12-17-35)63-50(70)44-20-15-21-66(44)53(73)39(55)25-37-27-56-30-59-37/h9-14,16-19,27-28,30-34,39-47,58,67H,8,15,20-26,29,55H2,1-7H3,(H,56,59)(H,57,60)(H,61,69)(H,62,68)(H,63,70)(H,64,72)(H,65,71)/t34-,39-,40?,41-,42-,43-,44-,45?,46-,47-/m0/s1
• InChIKey: WZGIATGBIBDSMA-DAOGVMBFSA-N

Properties

• Density: 1.236g/cm³ (Cal.)
• Boiling point: 1342.001°C at 760 mmHg (Cal.)
• Flash point: 765.415°C (Cal.)