(2S)-6-Amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-Aminoacetyl)Amino]-3-Methylbutanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-(3H-Imidazol-4-Yl)Propanoyl]Amino]Hexanoic Acid
[CAS# 146935-77-5]

Identification

• Name: (2S)-6-Amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-Aminoacetyl)Amino]-3-Methylbutanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-(3H-Imidazol-4-Yl)Propanoyl]Amino]Hexanoic Acid
• Synonyms: (2S)-6-Amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-Aminoacetyl)Amino]-3-Methyl-Butanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-(3H-Imidazol-4-Yl)Propanoyl]Amino]Hexanoic Acid; (2S)-6-Amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-Amino-1-Oxoethyl)Amino]-3-Methyl-1-Oxobutyl]Amino]-3-(4-Hydroxyphenyl)-1-Oxopropyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-3-(3H-Imidazol-4-Yl)-1-Oxopropyl]Amino]Hexanoic Acid; (2S)-6-Amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(Glycylamino)-3-Methyl-Butanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-(3H-Imidazol-4-Yl)Propanoyl]Amino]Hexanoic Acid
• Molecular Formula: C₃₃H₄₉N₉O₈
• Molecular Weight: 699.81
• CAS Registry Number: 146935-77-5
• SMILES: [C@H](C(N2[C@H](C(N[C@H](C(N[C@H](C(=O)O)CCCCN)=O)CC1=CN=C[NH]1)=O)CCC2)=O)(NC([C@@H](NC(=O)CN)C(C)C)=O)CC3=CC=C(C=C3)O
• InChI: 1S/C33H49N9O8/c1-19(2)28(41-27(44)16-35)31(47)40-25(14-20-8-10-22(43)11-9-20)32(48)42-13-5-7-26(42)30(46)39-24(15-21-17-36-18-37-21)29(45)38-23(33(49)50)6-3-4-12-34/h8-11,17-19,23-26,28,43H,3-7,12-16,34-35H2,1-2H3,(H,36,37)(H,38,45)(H,39,46)(H,40,47)(H,41,44)(H,49,50)/t23-,24-,25-,26-,28-/m0/s1
• InChIKey: RTKCCHKIDOPIQT-MGAMHGSISA-N

Properties

• Density: 1.325g/cm³ (Cal.)
• Boiling point: 1200.967°C at 760 mmHg (Cal.)
• Flash point: 680.12°C (Cal.)