(2S)-2-[[3-Carboxy-3-Hydroxy-5-[[(2S)-1-Hydroxy-6-[Hydroxy-[(E)-3-Phenylprop-2-Enoyl]Amino]-2-Methyl-1-Oxohexan-2-Yl]Amino]-5-Oxopentanoyl]Amino]-6-[Hydroxy-[(E)-3-Phenylprop-2-Enoyl]Amino]-2-Methylhexanoic Acid
[CAS# 133705-25-6]

Identification

• Name: (2S)-2-[[3-Carboxy-3-Hydroxy-5-[[(2S)-1-Hydroxy-6-[Hydroxy-[(E)-3-Phenylprop-2-Enoyl]Amino]-2-Methyl-1-Oxohexan-2-Yl]Amino]-5-Oxopentanoyl]Amino]-6-[Hydroxy-[(E)-3-Phenylprop-2-Enoyl]Amino]-2-Methylhexanoic Acid
• Synonyms: (2S)-2-[[3-Carboxy-5-[[(1S)-1-Carboxy-5-[Hydroxy-[(E)-3-Phenylprop-2-Enoyl]Amino]-1-Methyl-Pentyl]Amino]-3-Hydroxy-5-Oxo-Pentanoyl]Amino]-6-[Hydroxy-[(E)-3-Phenylprop-2-Enoyl]Amino]-2-Methyl-Hexanoic Acid; (2S)-2-[[3-Carboxy-5-[[(1S)-1-Carboxy-5-[Hydroxy-[(E)-1-Oxo-3-Phenylprop-2-Enyl]Amino]-1-Methylpentyl]Amino]-3-Hydroxy-1,5-Dioxopentyl]Amino]-6-[Hydroxy-[(E)-1-Oxo-3-Phenylprop-2-Enyl]Amino]-2-Methylhexanoic Acid; (2S)-2-[[3-Carboxy-5-[[(1S)-1-Carboxy-5-[Hydroxy-[(E)-3-Phenylacryloyl]Amino]-1-Methyl-Pentyl]Amino]-3-Hydroxy-5-Keto-Pentanoyl]Amino]-6-[Hydroxy-[(E)-3-Phenylacryloyl]Amino]-2-Methyl-Hexanoic Acid
• Molecular Formula: C₃₈H₄₈N₄O₁₃
• Molecular Weight: 768.82
• CAS Registry Number: 133705-25-6
• SMILES: [C@](NC(=O)CC(O)(CC(=O)N[C@](C(=O)O)(CCCCN(O)C(=O)\C=C\C1=CC=CC=C1)C)C(=O)O)(C(=O)O)(CCCCN(O)C(=O)\C=C\C2=CC=CC=C2)C
• InChI: 1S/C38H48N4O13/c1-36(33(47)48,21-9-11-23-41(54)31(45)19-17-27-13-5-3-6-14-27)39-29(43)25-38(53,35(51)52)26-30(44)40-37(2,34(49)50)22-10-12-24-42(55)32(46)20-18-28-15-7-4-8-16-28/h3-8,13-20,53-55H,9-12,21-26H2,1-2H3,(H,39,43)(H,40,44)(H,47,48)(H,49,50)(H,51,52)/b19-17+,20-18+/t36-,37-/m0/s1
• InChIKey: SEEWYYARMQQXKZ-LBKUAQJLSA-N

Properties

• Density: 1.374g/cm³ (Cal.)