(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-Carbonylamino)-4-Methylpentanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoic Acid
[CAS# 141594-26-5]

Identification

• Name: (2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-Carbonylamino)-4-Methylpentanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoic Acid
• Synonyms: (2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-Carbonylamino)-4-Methyl-Pentanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoic Acid; (2R)-2-[[(2R)-2-[[(2S)-2-[(1-Azepanyl-Oxomethyl)Amino]-4-Methyl-1-Oxopentyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-3-(1H-Indol-3-Yl)Propanoic Acid; (2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-Carbonylamino)-4-Methyl-Pentanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-3-(1H-Indol-3-Yl)Propionic Acid
• Molecular Formula: C₃₅H₄₄N₆O₅
• Molecular Weight: 628.77
• CAS Registry Number: 141594-26-5
• SMILES: [C@@H](NC(=O)[C@@H](NC(=O)N1CCCCCC1)CC(C)C)(CC2=C[NH]C3=C2C=CC=C3)C(=O)N[C@H](CC4=C[NH]C5=C4C=CC=C5)C(=O)O
• InChI: 1S/C35H44N6O5/c1-22(2)17-29(40-35(46)41-15-9-3-4-10-16-41)32(42)38-30(18-23-20-36-27-13-7-5-11-25(23)27)33(43)39-31(34(44)45)19-24-21-37-28-14-8-6-12-26(24)28/h5-8,11-14,20-22,29-31,36-37H,3-4,9-10,15-19H2,1-2H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)/t29-,30+,31+/m0/s1
• InChIKey: ZBJNAHVLKNFOPP-OJDZSJEKSA-N

Properties

• Density: 1.28g/cm³ (Cal.)
• Boiling point: 1023.434°C at 760 mmHg (Cal.)
• Flash point: 572.752°C (Cal.)