(2S)-6-Amino-2-[[(2R)-2-[[(2S)-2-[[2-[4-(Aminomethyl)Phenyl]Acetyl]Amino]-3-Phenylpropanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-N-[(2S,3R)-3-Hydroxy-1-Oxobutan-2-Yl]Hexanamide
[CAS# 111011-00-8]

Identification

• Name: (2S)-6-Amino-2-[[(2R)-2-[[(2S)-2-[[2-[4-(Aminomethyl)Phenyl]Acetyl]Amino]-3-Phenylpropanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-N-[(2S,3R)-3-Hydroxy-1-Oxobutan-2-Yl]Hexanamide
• Synonyms: (2S)-6-Amino-2-[[(2R)-2-[[(2S)-2-[[2-[4-(Aminomethyl)Phenyl]Acetyl]Amino]-3-Phenyl-Propanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-N-[(1S,2R)-1-Formyl-2-Hydroxy-Propyl]Hexanamide; (2S)-6-Amino-2-[[(2R)-2-[[(2S)-2-[[2-[4-(Aminomethyl)Phenyl]-1-Oxoethyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-N-[(1S,2R)-1-Formyl-2-Hydroxypropyl]Hexanamide; (2S)-6-Amino-2-[[(2R)-2-[[(2S)-2-[2-[4-(Aminomethyl)Phenyl]Ethanoylamino]-3-Phenyl-Propanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-N-[(2S,3R)-3-Hydroxy-1-Oxo-Butan-2-Yl]Hexanamide
• Molecular Formula: C₃₉H₄₉N₇O₆
• Molecular Weight: 711.86
• CAS Registry Number: 111011-00-8
• SMILES: [C@H](C=O)(NC([C@@H](NC([C@H](NC([C@@H](NC(=O)CC1=CC=C(C=C1)CN)CC2=CC=CC=C2)=O)CC3=C[NH]C4=CC=CC=C34)=O)CCCCN)=O)[C@@H](C)O
• InChI: 1S/C39H49N7O6/c1-25(48)35(24-47)46-37(50)32(13-7-8-18-40)44-39(52)34(21-29-23-42-31-12-6-5-11-30(29)31)45-38(51)33(19-26-9-3-2-4-10-26)43-36(49)20-27-14-16-28(22-41)17-15-27/h2-6,9-12,14-17,23-25,32-35,42,48H,7-8,13,18-22,40-41H2,1H3,(H,43,49)(H,44,52)(H,45,51)(H,46,50)/t25-,32+,33+,34-,35-/m1/s1
• InChIKey: VEHDMBLGRZBEPC-NYHWNOQPSA-N

Properties

• Density: 1.261g/cm³ (Cal.)
• Boiling point: 1121.492°C at 760 mmHg (Cal.)
• Flash point: 632.055°C (Cal.)