(2S)-6-(2,4-Dinitroanilino)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-Hydroxy-2-[[(2S)-2-[[(2S)-5-Hydroxy-2-[[(2S)-4-Hydroxy-2-[[2-(7-Methoxy-2-Oxo-Chromen-4-Yl)Acetyl]Amino]-4-Oxo-Butanoyl]Amino]-5-Oxo-Pentanoyl]Amino]-3-Methyl-Butanoyl]Amino]-4-Oxo-Butanoyl]Amino]Propanoyl]Pyrrolidine-2-Carbonyl]Amino]Hexanoic Acid
[CAS# 189696-20-6]

Identification

• Name: (2S)-6-(2,4-Dinitroanilino)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-Hydroxy-2-[[(2S)-2-[[(2S)-5-Hydroxy-2-[[(2S)-4-Hydroxy-2-[[2-(7-Methoxy-2-Oxo-Chromen-4-Yl)Acetyl]Amino]-4-Oxo-Butanoyl]Amino]-5-Oxo-Pentanoyl]Amino]-3-Methyl-Butanoyl]Amino]-4-Oxo-Butanoyl]Amino]Propanoyl]Pyrrolidine-2-Carbonyl]Amino]Hexanoic Acid
• Synonyms: Caspase-3 Substrate (Mca)
• Molecular Formula: C₅₀H₆₂N₁₀O₂₂
• Molecular Weight: 1155.08
• CAS Registry Number: 189696-20-6
• SMILES: C[C@@H](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](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)Cc3cc(=O)oc4c3ccc(c4)OC
• InChI: 1S/C50H62N10O22/c1-24(2)43(57-44(69)31(14-15-39(62)63)54-46(71)33(22-40(64)65)53-38(61)18-26-19-42(68)82-37-21-28(81-4)11-12-29(26)37)48(73)56-34(23-41(66)67)45(70)52-25(3)49(74)58-17-7-9-35(58)47(72)55-32(50(75)76)8-5-6-16-51-30-13-10-27(59(77)78)20-36(30)60(79)80/h10-13,19-21,24-25,31-35,43,51H,5-9,14-18,22-23H2,1-4H3,(H,52,70)(H,53,61)(H,54,71)(H,55,72)(H,56,73)(H,57,69)(H,62,63)(H,64,65)(H,66,67)(H,75,76)/t25-,31-,32-,33-,34-,35-,43-/m0/s1
• InChIKey: YOUVSUDOGAVRQX-AEAFXXELSA-N

Properties

• Density: 1.455g/cm³ (Cal.)
• Boiling point: 1561.23°C at 760 mmHg (Cal.)
• Flash point: 898°C (Cal.)
• Refractive index: 1.61 (Cal.)