D-Lysyl-L-allothreonyl-N-[(4S,7R,10R,13R,16S,19S,22R)-7,10,19-tris(4-aminobutyl)-16-benzyl-4-carboxy-13-isobutyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-22-yl]-L-lysinamide
[CAS# 147396-10-9]

Identification

• Name: D-Lysyl-L-allothreonyl-N-[(4S,7R,10R,13R,16S,19S,22R)-7,10,19-tris(4-aminobutyl)-16-benzyl-4-carboxy-13-isobutyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-22-yl]-L-lysinamide
• Synonyms: D-Lysyl-L-allothreonyl-N-[(4S,7R,10R,13R,16S,19S,22R)-7,10,19-tris(4-aminobutyl)-16-benzyl-4-carboxy-13-isobutyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-22-yl]-L-lysina mid; D-Lysyl-L-allothreonyl-N-[(4S,7R,10R,13R,16S,19S,22R)-7,10,19-tris(4-aminobutyl)-16-benzyl-4-carboxy-13-isobutyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-22-yl]-L-lysina mide; D-Lysyl-L-allothréonyl-N-[(4S,7R,10R,13R,16S,19S,22R)-7,10,19-tris(4-aminobutyl)-16-benzyl-4-carboxy-13-isobutyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-22-yl]-L-lysina mide
• Molecular Formula: C₅₅H₉₇N₁₅O₁₂S₂
• Molecular Weight: 1224.58
• CAS Registry Number: 147396-10-9
• SMILES: C[C@@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCCN)Cc2ccccc2)CC(C)C)CCCCN)CCCCN)C(=O)O)NC(=O)[C@@H](CCCCN)N)O
• InChI: 1S/C55H97N15O12S2/c1-33(2)29-41-51(77)63-37(20-8-13-25-57)47(73)62-39(22-10-15-27-59)50(76)69-44(55(81)82)32-84-83-31-43(53(79)64-38(21-9-14-26-58)48(74)67-42(52(78)66-41)30-35-17-5-4-6-18-35)68-49(75)40(23-11-16-28-60)65-54(80)45(34(3)71)70-46(72)36(61)19-7-12-24-56/h4-6,17-18,33-34,36-45,71H,7-16,19-32,56-61H2,1-3H3,(H,62,73)(H,63,77)(H,64,79)(H,65,80)(H,66,78)(H,67,74)(H,68,75)(H,69,76)(H,70,72)(H,81,82)/t34-,36+,37+,38-,39+,40-,41+,42-,43-,44+,45-/m0/s1
• InChIKey: ZMJQAGFRHOLBKF-MKJUSCTESA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)
• Boiling point: 1535.3±65.0°C at 760 mmHg (Cal.)
• Flash point: 882.3±34.3°C (Cal.)
• Refractive index: 1.608 (Cal.)