(2S)-6-(2,4-Dinitroanilino)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-Hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-Hydroxyphenyl)-2-[[2-(7-Methoxy-2-Oxo-Chromen-4-Yl)Acetyl]Amino]Propanoyl]Amino]-3-Methyl-Butanoyl]Amino]Propanoyl]Amino]-4-Oxo-Butanoyl]Amino]Propanoyl]Pyrrolidine-2-Carbonyl]Amino]Hexanoic Acid
[CAS# 189696-01-3]

Identification

• Name: (2S)-6-(2,4-Dinitroanilino)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-Hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-Hydroxyphenyl)-2-[[2-(7-Methoxy-2-Oxo-Chromen-4-Yl)Acetyl]Amino]Propanoyl]Amino]-3-Methyl-Butanoyl]Amino]Propanoyl]Amino]-4-Oxo-Butanoyl]Amino]Propanoyl]Pyrrolidine-2-Carbonyl]Amino]Hexanoic Acid
• Synonyms: Caspase-1 Substrate (Mca)
• Molecular Formula: C₅₃H₆₄N₁₀O₁₉
• Molecular Weight: 1145.13
• CAS Registry Number: 189696-01-3
• SMILES: C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccc(cc3)O)NC(=O)Cc4cc(=O)oc5c4ccc(c5)OC
• InChI: 1S/C53H64N10O19/c1-27(2)46(60-49(71)38(21-30-11-14-33(64)15-12-30)57-43(65)22-31-23-45(68)82-42-25-34(81-5)16-17-35(31)42)51(73)55-28(3)47(69)59-39(26-44(66)67)48(70)56-29(4)52(74)61-20-8-10-40(61)50(72)58-37(53(75)76)9-6-7-19-54-36-18-13-32(62(77)78)24-41(36)63(79)80/h11-18,23-25,27-29,37-40,46,54,64H,6-10,19-22,26H2,1-5H3,(H,55,73)(H,56,70)(H,57,65)(H,58,72)(H,59,69)(H,60,71)(H,66,67)(H,75,76)/t28-,29-,37-,38-,39-,40-,46-/m0/s1
• InChIKey: XLXKHBNLWUCNOC-XUFBPUFYSA-N

Properties

• Density: 1.407g/cm³ (Cal.)
• Boiling point: 1507.19°C at 760 mmHg (Cal.)
• Flash point: 865.317°C (Cal.)
• Refractive index: 1.616 (Cal.)