(4R)-4-[[(E)-2-Amino-3-(4-Hydroxyphenyl)Prop-1-Enyl]Amino]-5-[[(2S)-1-[[(2S)-1-(2,4-Diaminobutanoylamino)-4-Methyl-1-Oxopent-3-En-2-Yl]Amino]-1-Oxo-3-Phenylpropan-2-Yl]Amino]-5-Oxopentanoic Acid
[CAS# 157878-99-4]

Identification

• Name: (4R)-4-[[(E)-2-Amino-3-(4-Hydroxyphenyl)Prop-1-Enyl]Amino]-5-[[(2S)-1-[[(2S)-1-(2,4-Diaminobutanoylamino)-4-Methyl-1-Oxopent-3-En-2-Yl]Amino]-1-Oxo-3-Phenylpropan-2-Yl]Amino]-5-Oxopentanoic Acid
• Synonyms: (4R)-4-[[(E)-2-Amino-3-(4-Hydroxyphenyl)Prop-1-Enyl]Amino]-5-[[(1S)-2-[[(1S)-1-(2,4-Diaminobutanoylcarbamoyl)-3-Methyl-But-2-Enyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-5-Oxo-Pentanoic Acid; (4R)-4-[[(E)-2-Amino-3-(4-Hydroxyphenyl)Prop-1-Enyl]Amino]-5-[[(1S)-2-[[(1S)-1-[[(2,4-Diamino-1-Oxobutyl)Amino]-Oxomethyl]-3-Methylbut-2-Enyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-5-Oxopentanoic Acid; (4R)-4-[[(E)-2-Amino-3-(4-Hydroxyphenyl)Prop-1-Enyl]Amino]-5-[[(1S)-1-(Benzyl)-2-[[(1S)-1-(2,4-Diaminobutanoylcarbamoyl)-3-Methyl-But-2-Enyl]Amino]-2-Keto-Ethyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₃₃H₄₅N₇O₇
• Molecular Weight: 651.76
• CAS Registry Number: 157878-99-4
• SMILES: [C@@H](NC(=O)[C@H](N\C=C(N)/CC1=CC=C(O)C=C1)CCC(=O)O)(C(=O)N[C@H](C(=O)NC(=O)C(N)CCN)C=C(C)C)CC2=CC=CC=C2
• InChI: 1S/C33H45N7O7/c1-20(2)16-27(33(47)40-30(44)25(36)14-15-34)38-32(46)28(18-21-6-4-3-5-7-21)39-31(45)26(12-13-29(42)43)37-19-23(35)17-22-8-10-24(41)11-9-22/h3-11,16,19,25-28,37,41H,12-15,17-18,34-36H2,1-2H3,(H,38,46)(H,39,45)(H,42,43)(H,40,44,47)/b23-19+/t25?,26-,27+,28+/m1/s1
• InChIKey: MTHFFDZIGRKBNR-YGXJWFIUSA-N

Properties

• Density: 1.271g/cm³ (Cal.)
• Boiling point: 1034.925°C at 760 mmHg (Cal.)
• Flash point: 579.702°C (Cal.)