(S)-N2-(N-(N-(N-(4-Methyl-2-((N-(N-(1-(N-L-prolyl-L-histidyl)-L-prolyl)-L-phenylalanyl)-L-histidyl)amino)pentyl)-L-valyl)-L-isoleucyl)-L-histidyl)-L-Lysine
[CAS# 85139-12-4]

Identification

• Name: (S)-N2-(N-(N-(N-(4-Methyl-2-((N-(N-(1-(N-L-prolyl-L-histidyl)-L-prolyl)-L-phenylalanyl)-L-histidyl)amino)pentyl)-L-valyl)-L-isoleucyl)-L-histidyl)-L-Lysine
• Synonyms: (2S)-6-Amino-2-[[(2S)-3-(3H-Imidazol-4-Yl)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3H-Imidazol-4-Yl)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3H-Imidazol-4-Yl)-2-[[(2S)-Pyrrolidine-2-Carbonyl]Amino]Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-Phenyl-Propanoyl]Amino]Propanoyl]Amino]-4-Methyl-Pentyl]Amino]-3-Methyl-Butanoyl]Amino]-3-Methyl-Pentanoyl]Amino]Propanoyl]Amino]Hexanoic Acid; (2S)-6-Amino-2-[[(2S)-3-(3H-Imidazol-4-Yl)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3H-Imidazol-4-Yl)-2-[[(2S)-2-[[[(2S)-1-[(2S)-3-(3H-Imidazol-4-Yl)-1-Oxo-2-[[Oxo-[(2S)-2-Pyrrolidinyl]Methyl]Amino]Propyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]-1-Oxopropyl]Amino]-4-Methylpentyl]Amino]-3-Methyl-1-Oxobutyl]Amino]-3-Methyl-1-Oxopentyl]Amino]-1-Oxopropyl]Amino]Hexanoic Acid; (2S)-6-Amino-2-[[(2S)-3-(3H-Imidazol-4-Yl)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3H-Imidazol-4-Yl)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(3H-Imidazol-4-Yl)-2-(Prolylamino)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-Phenyl-Propanoyl]Amino]Propanoyl]Amino]-4-Methyl-Pentyl]Amino]-3-Methyl-Butanoyl]Amino]-3-Methyl-Pentanoyl]Amino]Propanoyl]Amino]Hexanoic Acid
• Molecular Formula: C₆₀H₉₁N₁₇O₁₀
• Molecular Weight: 1210.49
• CAS Registry Number: 85139-12-4
• SMILES: [C@@H]3(N(C(=O)[C@@H](NC(=O)[C@H]1NCCC1)CC2=CN=C[NH]2)CCC3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CN[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)CC4=CN=C[NH]4)[C@H](CC)C)C(C)C)CC(C)C)CC5=CN=C[NH]5)CC6=CC=CC=C6
• InChI: 1S/C60H91N17O10/c1-7-37(6)51(58(84)74-47(26-40-29-63-33-68-40)55(81)71-44(60(86)87)17-11-12-20-61)76-57(83)50(36(4)5)66-31-42(23-35(2)3)70-53(79)46(25-39-28-62-32-67-39)72-54(80)45(24-38-15-9-8-10-16-38)73-56(82)49-19-14-22-77(49)59(85)48(27-41-30-64-34-69-41)75-52(78)43-18-13-21-65-43/h8-10,15-16,28-30,32-37,42-51,65-66H,7,11-14,17-27,31,61H2,1-6H3,(H,62,67)(H,63,68)(H,64,69)(H,70,79)(H,71,81)(H,72,80)(H,73,82)(H,74,84)(H,75,78)(H,76,83)(H,86,87)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
• InChIKey: XIZSMQBWVQNHCA-NIRMQQKASA-N

Properties

• Density: 1.264g/cm³ (Cal.)
• Boiling point: 1591.445°C at 760 mmHg (Cal.)
• Flash point: 916.273°C (Cal.)