(2S)-4-Amino-2-[[(2S)-2-[[(2S)-3-(1H-Indol-3-Yl)-2-[(2-Methylpropan-2-Yl)Oxycarbonylamino]Propanoyl]Amino]-5-(Phenylmethoxycarbonylamino)Pentanoyl]Amino]-4-Oxobutanoic Acid
[CAS# 129594-05-4]

Identification

• Name: (2S)-4-Amino-2-[[(2S)-2-[[(2S)-3-(1H-Indol-3-Yl)-2-[(2-Methylpropan-2-Yl)Oxycarbonylamino]Propanoyl]Amino]-5-(Phenylmethoxycarbonylamino)Pentanoyl]Amino]-4-Oxobutanoic Acid
• Synonyms: (2S)-4-Amino-2-[[(2S)-2-[[(2S)-2-(Tert-Butoxycarbonylamino)-3-(1H-Indol-3-Yl)Propanoyl]Amino]-5-(Phenylmethoxycarbonylamino)Pentanoyl]Amino]-4-Oxo-Butanoic Acid; (2S)-4-Amino-2-[[(2S)-2-[[(2S)-2-[(Tert-Butoxy-Oxomethyl)Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-1-Oxo-5-[[Oxo-(Phenylmethoxy)Methyl]Amino]Pentyl]Amino]-4-Oxobutanoic Acid; (2S)-4-Amino-2-[[(2S)-5-(Benzyloxycarbonylamino)-2-[[(2S)-2-(Tert-Butoxycarbonylamino)-3-(1H-Indol-3-Yl)Propanoyl]Amino]Pentanoyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₃₃H₄₂N₆O₉
• Molecular Weight: 666.73
• CAS Registry Number: 129594-05-4
• SMILES: [C@H](C(=O)O)(NC([C@@H](NC([C@@H](NC(=O)OC(C)(C)C)CC1=C[NH]C2=CC=CC=C12)=O)CCCNC(=O)OCC3=CC=CC=C3)=O)CC(=O)N
• InChI: 1S/C33H42N6O9/c1-33(2,3)48-32(46)39-25(16-21-18-36-23-13-8-7-12-22(21)23)29(42)37-24(28(41)38-26(30(43)44)17-27(34)40)14-9-15-35-31(45)47-19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,36H,9,14-17,19H2,1-3H3,(H2,34,40)(H,35,45)(H,37,42)(H,38,41)(H,39,46)(H,43,44)/t24-,25-,26-/m0/s1
• InChIKey: LEKFBJJCGXWLRR-GSDHBNRESA-N

Properties

• Density: 1.31g/cm³ (Cal.)
• Boiling point: 1060.374°C at 760 mmHg (Cal.)
• Flash point: 595.093°C (Cal.)