3-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-Indol-3-Yl)-2-Methyl-Propanoyl]Amino]-1-Phenyl-Ethyl]Carbamoyl]Propanoic Acid
[CAS# 130332-27-3]

Identification

• Name: 3-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-Indol-3-Yl)-2-Methyl-Propanoyl]Amino]-1-Phenyl-Ethyl]Carbamoyl]Propanoic Acid
• Synonyms: 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-Indol-3-Yl)-2-Methyl-Propanoyl]Amino]-1-Phenyl-Ethyl]Amino]-4-Oxo-Butanoic Acid; 4-[[(1R)-2-[[(2R)-2-[(2-Adamantyloxy-Oxomethyl)Amino]-3-(1H-Indol-3-Yl)-2-Methyl-1-Oxopropyl]Amino]-1-Phenylethyl]Amino]-4-Oxobutanoic Acid; 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-Indol-3-Yl)-2-Methyl-Propanoyl]Amino]-1-Phenyl-Ethyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₃₅H₄₂N₄O₆
• Molecular Weight: 614.74
• CAS Registry Number: 130332-27-3
• SMILES: C4(OC(=O)N[C@](CC1=C[NH]C2=C1C=CC=C2)(C(=O)NC[C@H](NC(=O)CCC(=O)O)C3=CC=CC=C3)C)C5CC6CC4CC(C5)C6
• InChI: 1S/C35H42N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-10,19,21-22,24-25,29,32,36H,11-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t21?,22?,24?,25?,29-,32-,35+/m0/s1
• InChIKey: FVQSSYMRZKLFDR-UQKMOAGRSA-N

Properties

• Density: 1.325g/cm³ (Cal.)
• Boiling point: 949.576°C at 760 mmHg (Cal.)
• Flash point: 528.084°C (Cal.)
• solubility: Soluble to 100 mM in DMSO