(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-Amino-2-Hydroxy-4-Phenylbutanoyl]Amino]-4-Methylpentanoyl]Pyrrolidine-2-Carbonyl]Pyrrolidine-2-Carboxylic Acid
[CAS# 123652-87-9]

Identification

• Name: (2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-Amino-2-Hydroxy-4-Phenylbutanoyl]Amino]-4-Methylpentanoyl]Pyrrolidine-2-Carbonyl]Pyrrolidine-2-Carboxylic Acid
• Synonyms: (2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-Amino-2-Hydroxy-4-Phenyl-Butanoyl]Amino]-4-Methyl-Pentanoyl]Pyrrolidine-2-Carbonyl]Pyrrolidine-2-Carboxylic Acid; (2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3R)-3-Amino-2-Hydroxy-1-Oxo-4-Phenylbutyl]Amino]-4-Methyl-1-Oxopentyl]-2-Pyrrolidinyl]-Oxomethyl]-2-Pyrrolidinecarboxylic Acid; (2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-3-Amino-2-Hydroxy-4-Phenyl-Butanoyl]Amino]-4-Methyl-Pentanoyl]Pyrrolidine-2-Carbonyl]Proline
• Molecular Formula: C₂₆H₃₈N₄O₆
• Molecular Weight: 502.61
• CAS Registry Number: 123652-87-9
• SMILES: [C@H]1(C(=O)O)N(CCC1)C([C@H]2N(CCC2)C([C@@H](NC([C@H]([C@@H](CC3=CC=CC=C3)N)O)=O)CC(C)C)=O)=O
• InChI: 1S/C26H38N4O6/c1-16(2)14-19(28-23(32)22(31)18(27)15-17-8-4-3-5-9-17)24(33)29-12-6-10-20(29)25(34)30-13-7-11-21(30)26(35)36/h3-5,8-9,16,18-22,31H,6-7,10-15,27H2,1-2H3,(H,28,32)(H,35,36)/t18-,19+,20+,21+,22+/m1/s1
• InChIKey: CEQMEILRVSCKGT-FXTUREPZSA-N

Properties

• Density: 1.283g/cm³ (Cal.)
• Boiling point: 841.25°C at 760 mmHg (Cal.)
• Flash point: 462.572°C (Cal.)