(S)-5-Oxo-L-prolyl-L-alpha-glutamyl-L-alpha-aspartyl-N8-(5-amino-1-carboxypentyl)-8-oxo-N7-(N-(N-(5-oxo-L-prolyl)-L-alpha-glutamyl)-L-alpha-aspartyl)-2,7,8-triaminooctanoyl-L-lysine
[CAS# 134143-28-5]

Identification

• Name: (S)-5-Oxo-L-prolyl-L-alpha-glutamyl-L-alpha-aspartyl-N8-(5-amino-1-carboxypentyl)-8-oxo-N7-(N-(N-(5-oxo-L-prolyl)-L-alpha-glutamyl)-L-alpha-aspartyl)-2,7,8-triaminooctanoyl-L-lysine
• Synonyms: (2S)-6-Amino-2-[[7-Amino-8-[[(1S)-5-Amino-1-Carboxy-Pentyl]Amino]-2-[[(2S)-4-Hydroxy-2-[[(2S)-5-[(2S)-4-Hydroxy-2-[[(2S)-5-Hydroxy-5-Oxo-2-[[(2S)-5-Oxopyrrolidine-2-Carbonyl]Amino]Pentanoyl]Amino]-4-Oxo-Butanoyl]Oxy-5-Oxo-2-[[(2S)-5-Oxopyrrolidine-2-Carbonyl]Amino]Pentanoyl]Amino]-4-Oxo-Butanoyl]Amino]-8-Oxo-Octanoyl]Amino]Hexanoic Acid; (2S)-6-Amino-2-[[7-Amino-8-[[(1S)-5-Amino-1-Carboxypentyl]Amino]-2-[[(2S)-4-Hydroxy-2-[[(2S)-5-[(2S)-4-Hydroxy-2-[[(2S)-5-Hydroxy-1,5-Dioxo-2-[[Oxo-[(2S)-5-Oxo-2-Pyrrolidinyl]Methyl]Amino]Pentyl]Amino]-1,4-Dioxobutoxy]-1,5-Dioxo-2-[[Oxo-[(2S)-5-Oxo-2-Pyrrolidinyl]Methyl]Amino]Pentyl]Amino]-1,4-Dioxobutyl]Amino]-1,8-Dioxooctyl]Amino]Hexanoic Acid; (2S)-6-Amino-2-[[7-Amino-8-[[(1S)-5-Amino-1-Carboxy-Pentyl]Amino]-2-[[(2S)-4-Hydroxy-2-[[(2S)-5-[(2S)-4-Hydroxy-2-[[(2S)-5-Hydroxy-5-Keto-2-(Pyroglutamoylamino)Pentanoyl]Amino]-4-Keto-Butanoyl]Oxy-5-Keto-2-(Pyroglutamoylamino)Pentanoyl]Amino]-4-Keto-Butanoyl]Amino]-8-Keto-Octanoyl]Amino]Hexanoic Acid
• Molecular Formula: C₄₈H₇₄N₁₂O₂₂
• Molecular Weight: 1171.18
• CAS Registry Number: 134143-28-5
• SMILES: [C@@H](NC(=O)[C@H]1NC(=O)CC1)(C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)O)CCCCN)CCCCC(N)C(=O)N[C@H](C(=O)O)CCCCN)CC(=O)O)CCC(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2NC(=O)CC2)CCC(=O)O)CC(=O)O)=O
• InChI: 1S/C48H74N12O22/c49-19-5-3-9-29(46(77)78)57-39(70)23(51)7-1-2-8-24(40(71)58-30(47(79)80)10-4-6-20-50)54-45(76)31(21-36(65)66)59-43(74)28(56-42(73)26-12-16-34(62)53-26)14-18-38(69)82-48(81)32(22-37(67)68)60-44(75)27(13-17-35(63)64)55-41(72)25-11-15-33(61)52-25/h23-32H,1-22,49-51H2,(H,52,61)(H,53,62)(H,54,76)(H,55,72)(H,56,73)(H,57,70)(H,58,71)(H,59,74)(H,60,75)(H,63,64)(H,65,66)(H,67,68)(H,77,78)(H,79,80)/t23?,24?,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
• InChIKey: JEKINQUHXULXNI-FIVBFUNISA-N

Properties

• Density: 1.418g/cm³ (Cal.)
• Boiling point: 1690.867°C at 760 mmHg (Cal.)
• Flash point: 976.401°C (Cal.)