N2-[(2S)-2,6-Diaminohexyl]-L-Lysyl-L-Prolyl-L-Tyrosyl-L-Isoleucyl-L-Leucine
[CAS# 139026-66-7]

Identification

• Name: N2-[(2S)-2,6-Diaminohexyl]-L-Lysyl-L-Prolyl-L-Tyrosyl-L-Isoleucyl-L-Leucine
• Synonyms: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-Amino-2-[[(2S)-2,6-Diaminohexyl]Amino]Hexanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Methyl-Pentanoyl]Amino]-4-Methyl-Pentanoic Acid; (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-6-Amino-2-[[(2S)-2,6-Diaminohexyl]Amino]-1-Oxohexyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-3-Methyl-1-Oxopentyl]Amino]-4-Methylpentanoic Acid; (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-Amino-2-[[(2S)-2,6-Diaminohexyl]Amino]Hexanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Methyl-Pentanoyl]Amino]-4-Methyl-Valeric Acid
• Molecular Formula: C₃₈H₆₆N₈O₇
• Molecular Weight: 746.99
• CAS Registry Number: 139026-66-7
• SMILES: [C@@H]1(N(C(=O)[C@@H](NC[C@@H](N)CCCCN)CCCCN)CCC1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](CC)C)CC2=CC=C(O)C=C2
• InChI: 1S/C38H66N8O7/c1-5-25(4)33(36(50)44-31(38(52)53)21-24(2)3)45-34(48)30(22-26-14-16-28(47)17-15-26)43-35(49)32-13-10-20-46(32)37(51)29(12-7-9-19-40)42-23-27(41)11-6-8-18-39/h14-17,24-25,27,29-33,42,47H,5-13,18-23,39-41H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)(H,52,53)/t25-,27-,29-,30-,31-,32-,33-/m0/s1
• InChIKey: TZCYVPLNMOJUIL-GULBXNHPSA-N

Properties

• Density: 1.176g/cm³ (Cal.)
• Boiling point: 1044.183°C at 760 mmHg (Cal.)
• Flash point: 585.301°C (Cal.)
• solubility: Soluble to 2 mg/ml in 20% acetonitrile / water