(2S)-N-[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
[CAS# 90549-76-1]

Identification

• Name: (2S)-N-[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
• Synonyms: Adipokinetic Hormone II from Schistocera gregaria
• Molecular Formula: C₄₄H₅₉N₁₁O₁₂
• Molecular Weight: 934.01
• CAS Registry Number: 90549-76-1
• SMILES: C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CCC(=O)N4)O
• InChI: 1S/C44H59N11O12/c1-22(2)15-30(51-39(62)28-13-14-35(59)49-28)40(63)53-32(18-34(45)58)42(65)52-31(16-24-9-5-4-6-10-24)41(64)54-33(21-56)43(66)55-37(23(3)57)44(67)48-20-36(60)50-29(38(46)61)17-25-19-47-27-12-8-7-11-26(25)27/h4-12,19,22-23,28-33,37,47,56-57H,13-18,20-21H2,1-3H3,(H2,45,58)(H2,46,61)(H,48,67)(H,49,59)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)(H,55,66)/t23-,28+,29+,30+,31+,32+,33+,37+/m1/s1
• InChIKey: XQOJVJBGRDTTDI-KETHLMBQSA-N

Properties

• Density: 1.36g/cm³ (Cal.)
• Boiling point: 1555.168°C at 760 mmHg (Cal.)
• Flash point: 894.333°C (Cal.)