5-Oxo-L-prolyl-L-leucyl-L-threonyl-L-phenylalanyl-L-seryl-L-prolyl-L-a-aspartyl-L-Tryptophanamide
[CAS# 129204-82-6]

Identification

• Name: 5-Oxo-L-prolyl-L-leucyl-L-threonyl-L-phenylalanyl-L-seryl-L-prolyl-L-a-aspartyl-L-Tryptophanamide
• Synonyms: (3S)-4-[[(1S)-2-Amino-1-(1H-Indol-3-Ylmethyl)-2-Oxo-Ethyl]Amino]-3-[[(2S)-1-[(2S)-3-Hydroxy-2-[[(2S)-2-[[(2S,3R)-3-Hydroxy-2-[[(2S)-4-Methyl-2-[[(2S)-5-Oxopyrrolidine-2-Carbonyl]Amino]Pentanoyl]Amino]Butanoyl]Amino]-3-Phenyl-Propanoyl]Amino]Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-4-Oxo-Butanoic Acid; (3S)-4-[[(1S)-2-Amino-1-(1H-Indol-3-Ylmethyl)-2-Oxoethyl]Amino]-3-[[[(2S)-1-[(2S)-3-Hydroxy-2-[[(2S)-2-[[(2S,3R)-3-Hydroxy-2-[[(2S)-4-Methyl-1-Oxo-2-[[Oxo-[(2S)-5-Oxo-2-Pyrrolidinyl]Methyl]Amino]Pentyl]Amino]-1-Oxobutyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]-1-Oxopropyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-4-Oxobutanoic Acid; (3S)-4-[[(1S)-2-Amino-1-(1H-Indol-3-Ylmethyl)-2-Keto-Ethyl]Amino]-3-[[(2S)-1-[(2S)-3-Hydroxy-2-[[(2S)-2-[[(2S,3R)-3-Hydroxy-2-[[(2S)-4-Methyl-2-(Pyroglutamoylamino)Pentanoyl]Amino]Butanoyl]Amino]-3-Phenyl-Propanoyl]Amino]Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₄₇H₆₂N₁₀O₁₃
• Molecular Weight: 975.07
• CAS Registry Number: 129204-82-6
• SMILES: [C@@H]3(N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)CC1)CC(C)C)[C@H](O)C)CC2=CC=CC=C2)CO)CCC3)C(=O)N[C@H](C(=O)N[C@@H](CC4=C[NH]C5=C4C=CC=C5)C(=O)N)CC(=O)O
• InChI: 1S/C47H62N10O13/c1-24(2)18-32(52-41(64)30-15-16-37(60)50-30)44(67)56-39(25(3)59)46(69)54-33(19-26-10-5-4-6-11-26)42(65)55-35(23-58)47(70)57-17-9-14-36(57)45(68)53-34(21-38(61)62)43(66)51-31(40(48)63)20-27-22-49-29-13-8-7-12-28(27)29/h4-8,10-13,22,24-25,30-36,39,49,58-59H,9,14-21,23H2,1-3H3,(H2,48,63)(H,50,60)(H,51,66)(H,52,64)(H,53,68)(H,54,69)(H,55,65)(H,56,67)(H,61,62)/t25-,30+,31+,32+,33+,34+,35+,36+,39+/m1/s1
• InChIKey: VQOWCJDEBVVPAZ-ZNRROHQQSA-N

Properties

• Density: 1.376g/cm³ (Cal.)
• Boiling point: 1513.151°C at 760 mmHg (Cal.)
• Flash point: 868.922°C (Cal.)