(2S)-2-Amino-5-[[(2S,3E,5E,7S)-7-[[(4S)-4-Amino-5-Hydroxy-5-Oxopentanoyl]Amino]-1,8-Bis(Carboxymethylamino)-3,4,5,6-Tetrachloro-1,8-Dioxo-2,7-Bis(Sulfanylmethyl)Octa-3,5-Dien-2-Yl]Amino]-5-Oxopentanoic Acid
[CAS# 115664-52-3]

Identification

• Name: (2S)-2-Amino-5-[[(2S,3E,5E,7S)-7-[[(4S)-4-Amino-5-Hydroxy-5-Oxopentanoyl]Amino]-1,8-Bis(Carboxymethylamino)-3,4,5,6-Tetrachloro-1,8-Dioxo-2,7-Bis(Sulfanylmethyl)Octa-3,5-Dien-2-Yl]Amino]-5-Oxopentanoic Acid
• Synonyms: (2S)-2-Amino-5-[[(1S,2E,4E,6S)-6-[[(4S)-4-Amino-5-Hydroxy-5-Oxo-Pentanoyl]Amino]-7-(Carboxymethylamino)-1-(Carboxymethylcarbamoyl)-2,3,4,5-Tetrachloro-7-Oxo-1,6-Bis(Sulfanylmethyl)Hepta-2,4-Dienyl]Amino]-5-Oxo-Pentanoic Acid; (2S)-2-Amino-5-[[(1S,2E,4E,6S)-6-[[(4S)-4-Amino-5-Hydroxy-1,5-Dioxopentyl]Amino]-7-(Carboxymethylamino)-1-[(Carboxymethylamino)-Oxomethyl]-2,3,4,5-Tetrachloro-1,6-Bis(Mercaptomethyl)-7-Oxohepta-2,4-Dienyl]Amino]-5-Oxopentanoic Acid; 2-[[(2S,3E,5E,7S)-2,7-Bis[[(4S)-4-Amino-5-Hydroxy-5-Keto-Pentanoyl]Amino]-8-(Carboxymethylamino)-3,4,5,6-Tetrachloro-8-Keto-2,7-Bis(Mercaptomethyl)Octa-3,5-Dienoyl]Amino]Acetic Acid
• Molecular Formula: C₂₄H₃₂Cl₄N₆O₁₂S₂
• Molecular Weight: 802.48
• CAS Registry Number: 115664-52-3 (117707-49-0)
• SMILES: [C@@](\C(=C(\C(=C(Cl)\[C@@](C(NCC(=O)O)=O)(NC(CC[C@@H](C(=O)O)N)=O)CS)Cl)Cl)Cl)(C(NCC(=O)O)=O)(NC(CC[C@@H](C(=O)O)N)=O)CS
• InChI: 1S/C24H32Cl4N6O12S2/c25-15(17(27)23(7-47,21(45)31-5-13(37)38)33-11(35)3-1-9(29)19(41)42)16(26)18(28)24(8-48,22(46)32-6-14(39)40)34-12(36)4-2-10(30)20(43)44/h9-10,47-48H,1-8,29-30H2,(H,31,45)(H,32,46)(H,33,35)(H,34,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)/b17-15+,18-16+/t9-,10-,23-,24-/m0/s1
• InChIKey: CPQIOCSSYOKBQY-FYXRKLMBSA-N

Properties

• Density: 1.62g/cm³ (Cal.)
• Boiling point: 1192.224°C at 760 mmHg (Cal.)
• Flash point: 674.833°C (Cal.)