Vespakinin-X
[CAS# 63596-81-6]

Identification

• Name: Vespakinin-X
• Synonyms: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-Aminopropanoyl]Amino]-5-Guanidino-Pentanoyl]Pyrrolidine-2-Carbonyl]Pyrrolidine-2-Carbonyl]Amino]Acetyl]Amino]-3-Phenyl-Propanoyl]Amino]-3-Hydroxy-Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-Phenyl-Propanoyl]Amino]-5-Guanidino-Pentanoyl]Amino]-3-Methyl-Pentanoyl]Amino]-3-Methyl-Butanoic Acid; (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-Amino-1-Oxopropyl]Amino]-5-Guanidino-1-Oxopentyl]-2-Pyrrolidinyl]-Oxomethyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-1-Oxoethyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]-3-Hydroxy-1-Oxopropyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]-5-Guanidino-1-Oxopentyl]Amino]-3-Methyl-1-Oxopentyl]Amino]-3-Methylbutanoic Acid; (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-(Alanylamino)-5-Guanidino-Pentanoyl]Pyrrolidine-2-Carbonyl]Pyrrolidine-2-Carbonyl]Amino]Acetyl]Amino]-3-Phenyl-Propanoyl]Amino]-3-Hydroxy-Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-Phenyl-Propanoyl]Amino]-5-Guanidino-Pentanoyl]Amino]-3-Methyl-Pentanoyl]Amino]-3-Methyl-Butyric Acid
• Molecular Formula: C₆₄H₉₈N₁₈O₁₄
• Molecular Weight: 1343.59
• CAS Registry Number: 63596-81-6
• SMILES: [C@@H]1(N(CCC1)C(=O)[C@@H](NC(=O)[C@@H](N)C)CCCN=C(N)N)C(=O)N2[C@@H](CCC2)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N3[C@@H](CCC3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@H](CC)C)C(=O)N[C@@H](C(C)C)C(O)=O)CO)CC5=CC=CC=C5
• InChI: 1S/C64H98N18O14/c1-6-37(4)51(58(91)78-50(36(2)3)62(95)96)79-53(86)41(22-13-27-70-63(66)67)74-55(88)44(33-40-20-11-8-12-21-40)76-57(90)47-25-16-29-80(47)60(93)45(35-83)77-54(87)43(32-39-18-9-7-10-19-39)73-49(84)34-72-56(89)46-24-15-30-81(46)61(94)48-26-17-31-82(48)59(92)42(75-52(85)38(5)65)23-14-28-71-64(68)69/h7-12,18-21,36-38,41-48,50-51,83H,6,13-17,22-35,65H2,1-5H3,(H,72,89)(H,73,84)(H,74,88)(H,75,85)(H,76,90)(H,77,87)(H,78,91)(H,79,86)(H,95,96)(H4,66,67,70)(H4,68,69,71)/t37-,38-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1
• InChIKey: JTBMXLQHBVQUQA-JBCSUPIXSA-N

Properties

• Density: 1.437g/cm³ (Cal.)