(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-(5-Aminopentanoylamino)-3-Phenylpropanoyl]Amino]-3-Phenylpropanoyl]Pyrrolidine-2-Carbonyl]Amino]-4-Methylpentanoyl]Amino]-4-Methylsulfanylbutanoic Acid
[CAS# 136912-73-7]

Identification

• Name: (2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-(5-Aminopentanoylamino)-3-Phenylpropanoyl]Amino]-3-Phenylpropanoyl]Pyrrolidine-2-Carbonyl]Amino]-4-Methylpentanoyl]Amino]-4-Methylsulfanylbutanoic Acid
• Synonyms: (2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-(5-Aminopentanoylamino)-3-Phenyl-Propanoyl]Amino]-3-Phenyl-Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-4-Methyl-Pentanoyl]Amino]-4-Methylsulfanyl-Butanoic Acid; (2S)-2-[[(2S)-2-[[[(2R)-1-[(2S)-2-[[(2S)-2-[(5-Amino-1-Oxopentyl)Amino]-1-Oxo-3-Phenylpropyl]Amino]-1-Oxo-3-Phenylpropyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-4-Methyl-1-Oxopentyl]Amino]-4-(Methylthio)Butanoic Acid; (2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-(5-Aminopentanoylamino)-3-Phenyl-Propanoyl]Amino]-3-Phenyl-Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-4-Methyl-Pentanoyl]Amino]-4-(Methylthio)Butyric Acid
• Molecular Formula: C₃₉H₅₆N₆O₇S
• Molecular Weight: 752.97
• CAS Registry Number: 136912-73-7
• SMILES: [C@H](C(=O)O)(NC([C@@H](NC([C@@H]1N(CCC1)C([C@@H](NC([C@@H](NC(CCCCN)=O)CC2=CC=CC=C2)=O)CC3=CC=CC=C3)=O)=O)CC(C)C)=O)CCSC
• InChI: 1S/C39H56N6O7S/c1-26(2)23-30(35(47)42-29(39(51)52)19-22-53-3)43-37(49)33-17-12-21-45(33)38(50)32(25-28-15-8-5-9-16-28)44-36(48)31(24-27-13-6-4-7-14-27)41-34(46)18-10-11-20-40/h4-9,13-16,26,29-33H,10-12,17-25,40H2,1-3H3,(H,41,46)(H,42,47)(H,43,49)(H,44,48)(H,51,52)/t29-,30-,31-,32-,33+/m0/s1
• InChIKey: ZQAKFOMGNRXPNB-PMUGGPHNSA-N

Properties

• Density: 1.218g/cm³ (Cal.)
• Boiling point: 1101.167°C at 760 mmHg (Cal.)
• Flash point: 619.764°C (Cal.)