(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[2-[[(2S)-2-Amino-3-Methylbutanoyl]Amino]-2-(3,5-Dihydroxyphenyl)Acetyl]Amino]-4-Methylpentanoyl]Amino]-2-Oxo-4-Phenylbutanoyl]Amino]-3-Methylbutanoyl]Amino]-3-Methylbutanoyl]Amino]Butanedioic Acid
[CAS# 157381-54-9]

Identification

• Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[2-[[(2S)-2-Amino-3-Methylbutanoyl]Amino]-2-(3,5-Dihydroxyphenyl)Acetyl]Amino]-4-Methylpentanoyl]Amino]-2-Oxo-4-Phenylbutanoyl]Amino]-3-Methylbutanoyl]Amino]-3-Methylbutanoyl]Amino]Butanedioic Acid
• Synonyms: (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[2-[[(2S)-2-Amino-3-Methyl-Butanoyl]Amino]-2-(3,5-Dihydroxyphenyl)Acetyl]Amino]-4-Methyl-Pentanoyl]Amino]-2-Oxo-4-Phenyl-Butanoyl]Amino]-3-Methyl-Butanoyl]Amino]-3-Methyl-Butanoyl]Amino]Butanedioic Acid; (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[2-[[(2S)-2-Amino-3-Methyl-1-Oxobutyl]Amino]-2-(3,5-Dihydroxyphenyl)-1-Oxoethyl]Amino]-4-Methyl-1-Oxopentyl]Amino]-1,2-Dioxo-4-Phenylbutyl]Amino]-3-Methyl-1-Oxobutyl]Amino]-3-Methyl-1-Oxobutyl]Amino]Butanedioic Acid; (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[2-[[(2S)-2-Amino-3-Methyl-Butanoyl]Amino]-2-(3,5-Dihydroxyphenyl)Acetyl]Amino]-4-Methyl-Pentanoyl]Amino]-2-Keto-4-Phenyl-Butanoyl]Amino]-3-Methyl-Butanoyl]Amino]-3-Methyl-Butanoyl]Amino]Succinic Acid
• Molecular Formula: C₄₃H₆₁N₇O₁₃
• Molecular Weight: 883.99
• CAS Registry Number: 157381-54-9
• SMILES: [C@@H](NC(=O)C(NC(=O)[C@@H](N)C(C)C)C1=CC(=CC(=C1)O)O)(C(=O)N[C@H](C(=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C(C)C)C(C)C)CC2=CC=CC=C2)CC(C)C
• InChI: 1S/C43H61N7O13/c1-20(2)14-29(46-41(60)35(50-38(57)32(44)21(3)4)25-16-26(51)18-27(52)17-25)37(56)45-28(15-24-12-10-9-11-13-24)36(55)42(61)49-34(23(7)8)40(59)48-33(22(5)6)39(58)47-30(43(62)63)19-31(53)54/h9-13,16-18,20-23,28-30,32-35,51-52H,14-15,19,44H2,1-8H3,(H,45,56)(H,46,60)(H,47,58)(H,48,59)(H,49,61)(H,50,57)(H,53,54)(H,62,63)/t28-,29-,30-,32-,33-,34-,35?/m0/s1
• InChIKey: FXQIFOQIICEJDA-PJSZXLMASA-N

Properties

• Density: 1.284g/cm³ (Cal.)