(2S,3R)-2-[[(2S)-6-Amino-2-[[(2R)-3-(1H-Indol-3-Yl)-2-(3-Phenylpropanoylamino)Propanoyl]Amino]Hexanoyl]Amino]-3-Hydroxybutanoic Acid
[CAS# 125757-85-9]

Identification

• Name: (2S,3R)-2-[[(2S)-6-Amino-2-[[(2R)-3-(1H-Indol-3-Yl)-2-(3-Phenylpropanoylamino)Propanoyl]Amino]Hexanoyl]Amino]-3-Hydroxybutanoic Acid
• Synonyms: (2S,3R)-2-[[(2S)-6-Amino-2-[[(2R)-3-(1H-Indol-3-Yl)-2-(3-Phenylpropanoylamino)Propanoyl]Amino]Hexanoyl]Amino]-3-Hydroxy-Butanoic Acid; (2S,3R)-2-[[(2S)-6-Amino-2-[[(2R)-3-(1H-Indol-3-Yl)-1-Oxo-2-[(1-Oxo-3-Phenylpropyl)Amino]Propyl]Amino]-1-Oxohexyl]Amino]-3-Hydroxybutanoic Acid; (2S,3R)-2-[[(2S)-6-Amino-2-[[(2R)-3-(1H-Indol-3-Yl)-2-(3-Phenylpropanoylamino)Propanoyl]Amino]Hexanoyl]Amino]-3-Hydroxy-Butyric Acid
• Molecular Formula: C₃₀H₃₉N₅O₆
• Molecular Weight: 565.67
• CAS Registry Number: 125757-85-9
• SMILES: [C@H](C(=O)O)(NC([C@@H](NC([C@H](NC(CCC1=CC=CC=C1)=O)CC2=C[NH]C3=CC=CC=C23)=O)CCCCN)=O)[C@@H](C)O
• InChI: 1S/C30H39N5O6/c1-19(36)27(30(40)41)35-28(38)24(13-7-8-16-31)34-29(39)25(17-21-18-32-23-12-6-5-11-22(21)23)33-26(37)15-14-20-9-3-2-4-10-20/h2-6,9-12,18-19,24-25,27,32,36H,7-8,13-17,31H2,1H3,(H,33,37)(H,34,39)(H,35,38)(H,40,41)/t19-,24+,25-,27+/m1/s1
• InChIKey: SHIVATPLFWRKMN-PBWWRKFESA-N

Properties

• Density: 1.281g/cm³ (Cal.)
• Boiling point: 990.785°C at 760 mmHg (Cal.)
• Flash point: 553.007°C (Cal.)