N2-[1-[N2-[N-(N-L-Isoleucyl-L-alanyl)-L-tyrosyl]-L-lysyl]-L-prolyl]-L-a-Glutamine
[CAS# 133337-28-7]

Identification

• Name: N2-[1-[N2-[N-(N-L-Isoleucyl-L-alanyl)-L-tyrosyl]-L-lysyl]-L-prolyl]-L-a-Glutamine
• Synonyms: (4S)-5-Amino-4-[[(2S)-1-[(2R,5S)-2-(4-Aminobutyl)-5-[[(2S)-2-[[(2S,3S)-2-Amino-3-Methyl-Pentanoyl]Amino]Propanoyl]Amino]-6-(4-Hydroxyphenyl)-4-Oxo-Hexanoyl]Pyrrolidine-2-Carbonyl]Amino]-5-Oxo-Pentanoic Acid; (4S)-5-Amino-4-[[[(2S)-1-[(2R,5S)-2-(4-Aminobutyl)-5-[[(2S)-2-[[(2S,3S)-2-Amino-3-Methyl-1-Oxopentyl]Amino]-1-Oxopropyl]Amino]-6-(4-Hydroxyphenyl)-1,4-Dioxohexyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-5-Oxopentanoic Acid; (4S)-5-Amino-4-[[(2S)-1-[(2R,5S)-2-(4-Aminobutyl)-5-[[(2S)-2-[[(2S,3S)-2-Amino-3-Methyl-Pentanoyl]Amino]Propanoyl]Amino]-6-(4-Hydroxyphenyl)-4-Keto-Hexanoyl]Pyrrolidine-2-Carbonyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₃₅H₅₅N₇O₉
• Molecular Weight: 717.86
• CAS Registry Number: 133337-28-7
• SMILES: [C@H](C(N)=O)(NC([C@H]2N(C([C@H](CCCCN)CC([C@H](CC1=CC=C(C=C1)O)NC([C@H](C)NC([C@H]([C@H](CC)C)N)=O)=O)=O)=O)CCC2)=O)CCC(=O)O
• InChI: 1S/C35H55N7O9/c1-4-20(2)30(37)34(50)39-21(3)32(48)41-26(18-22-10-12-24(43)13-11-22)28(44)19-23(8-5-6-16-36)35(51)42-17-7-9-27(42)33(49)40-25(31(38)47)14-15-29(45)46/h10-13,20-21,23,25-27,30,43H,4-9,14-19,36-37H2,1-3H3,(H2,38,47)(H,39,50)(H,40,49)(H,41,48)(H,45,46)/t20-,21-,23+,25-,26-,27-,30-/m0/s1
• InChIKey: ALNCZRMTUBDEQO-IPZYUVHXSA-N

Properties

• Density: 1.257g/cm³ (Cal.)
• Boiling point: 1110.818°C at 760 mmHg (Cal.)
• Flash point: 625.6°C (Cal.)