2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]Acetic Acid
[CAS# 134406-64-7]

Identification

• Name: 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]Acetic Acid
• Synonyms: 2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-Amino-3-(4-Hydroxyphenyl)-1-Oxopropyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]Acetic Acid; 2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Pyrrolidin-2-Yl]Carbonylamino]-3-(1H-Indol-3-Yl)Propanoyl]Pyrrolidin-2-Yl]Carbonylamino]Ethanoic Acid; Casomorphin, Trp(3)-
• Molecular Formula: C₃₂H₃₈N₆O₇
• Molecular Weight: 618.69
• CAS Registry Number: 134406-64-7
• SMILES: [C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](N)CC1=CC=C(O)C=C1)CCC2)(C(=O)N3[C@H](C(=O)NCC(=O)O)CCC3)CC4=C[NH]C5=CC=CC=C45
• InChI: 1S/C32H38N6O7/c33-23(15-19-9-11-21(39)12-10-19)31(44)37-13-4-8-27(37)30(43)36-25(16-20-17-34-24-6-2-1-5-22(20)24)32(45)38-14-3-7-26(38)29(42)35-18-28(40)41/h1-2,5-6,9-12,17,23,25-27,34,39H,3-4,7-8,13-16,18,33H2,(H,35,42)(H,36,43)(H,40,41)/t23-,25-,26-,27-/m0/s1
• InChIKey: PRQYYQIJLHOBDO-MNUOIFNESA-N

Properties

• Density: 1.413g/cm³ (Cal.)
• Boiling point: 1084.378°C at 760 mmHg (Cal.)
• Flash point: 609.61°C (Cal.)