3-Hydroxy-4-[2-[[3-Hydroxy-4-[[3-Methyl-2-[[3-Methyl-2-[(2-Phenylacetyl)Amino]Butanoyl]Amino]Butanoyl]Amino]-5-Phenylpentanoyl]Amino]Propanoylamino]-5-Phenylpentanoic Acid
[CAS# 158335-52-5]

Identification

• Name: 3-Hydroxy-4-[2-[[3-Hydroxy-4-[[3-Methyl-2-[[3-Methyl-2-[(2-Phenylacetyl)Amino]Butanoyl]Amino]Butanoyl]Amino]-5-Phenylpentanoyl]Amino]Propanoylamino]-5-Phenylpentanoic Acid
• Synonyms: 3-Hydroxy-4-[2-[[3-Hydroxy-4-[[3-Methyl-2-[[3-Methyl-2-[(2-Phenylacetyl)Amino]Butanoyl]Amino]Butanoyl]Amino]-5-Phenyl-Pentanoyl]Amino]Propanoylamino]-5-Phenyl-Pentanoic Acid; 3-Hydroxy-4-[[2-[[3-Hydroxy-4-[[3-Methyl-2-[[3-Methyl-1-Oxo-2-[(1-Oxo-2-Phenylethyl)Amino]Butyl]Amino]-1-Oxobutyl]Amino]-1-Oxo-5-Phenylpentyl]Amino]-1-Oxopropyl]Amino]-5-Phenylpentanoic Acid; 3-Hydroxy-4-[2-[[3-Hydroxy-4-[[3-Methyl-2-[[3-Methyl-2-[(2-Phenylacetyl)Amino]Butanoyl]Amino]Butanoyl]Amino]-5-Phenyl-Pentanoyl]Amino]Propanoylamino]-5-Phenyl-Valeric Acid
• Molecular Formula: C₄₃H₅₇N₅O₉
• Molecular Weight: 787.95
• CAS Registry Number: 158335-52-5
• SMILES: C1=CC=CC=C1CC(NC(C(NC(C(NC(=O)CC2=CC=CC=C2)C(C)C)=O)C(C)C)=O)C(CC(NC(C(NC(C(CC(=O)O)O)CC3=CC=CC=C3)=O)C)=O)O
• InChI: 1S/C43H57N5O9/c1-26(2)39(47-36(51)23-31-19-13-8-14-20-31)43(57)48-40(27(3)4)42(56)46-32(21-29-15-9-6-10-16-29)34(49)24-37(52)44-28(5)41(55)45-33(35(50)25-38(53)54)22-30-17-11-7-12-18-30/h6-20,26-28,32-35,39-40,49-50H,21-25H2,1-5H3,(H,44,52)(H,45,55)(H,46,56)(H,47,51)(H,48,57)(H,53,54)
• InChIKey: AQRATHKYNQIHRE-UHFFFAOYSA-N

Properties

• Density: 1.22g/cm³ (Cal.)
• Boiling point: 1149.259°C at 760 mmHg (Cal.)
• Flash point: 648.848°C (Cal.)