(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-Diaminohexanoyl]Amino]-3-Hydroxybutanoyl]Amino]-3-Phenylpropanoyl]-N-[(2S)-1-[[(2R)-1-(1H-Indol-3-Yl)-3-Oxopropan-2-Yl]Amino]-1-Oxo-3-Phenylpropan-2-Yl]-2,5-Dihydropyrrole-2-Carboxamide
[CAS# 77236-35-2]

Identification

• Name: (2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-Diaminohexanoyl]Amino]-3-Hydroxybutanoyl]Amino]-3-Phenylpropanoyl]-N-[(2S)-1-[[(2R)-1-(1H-Indol-3-Yl)-3-Oxopropan-2-Yl]Amino]-1-Oxo-3-Phenylpropan-2-Yl]-2,5-Dihydropyrrole-2-Carboxamide
• Synonyms: (2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-Diaminohexanoyl]Amino]-3-Hydroxy-Butanoyl]Amino]-3-Phenyl-Propanoyl]-N-[(1S)-2-[[(1R)-1-Formyl-2-(1H-Indol-3-Yl)Ethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]-2,5-Dihydropyrrole-2-Carboxamide; (2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-Diamino-1-Oxohexyl]Amino]-3-Hydroxy-1-Oxobutyl]Amino]-1-Oxo-3-Phenylpropyl]-N-[(1S)-2-[[(1R)-1-Formyl-2-(1H-Indol-3-Yl)Ethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]-2,5-Dihydropyrrole-2-Carboxamide; (2S)-N-[(1S)-1-(Benzyl)-2-[[(1R)-1-Formyl-2-(1H-Indol-3-Yl)Ethyl]Amino]-2-Keto-Ethyl]-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-Diaminohexanoyl]Amino]-3-Hydroxy-Butanoyl]Amino]-3-Phenyl-Propanoyl]-3-Pyrroline-2-Carboxamide
• Molecular Formula: C₄₄H₅₄N₈O₇
• Molecular Weight: 806.96
• CAS Registry Number: 77236-35-2
• SMILES: [C@@H](C=O)(NC([C@@H](NC([C@H]1N(CC=C1)C([C@@H](NC([C@@H](NC([C@@H](N)CCCCN)=O)[C@@H](C)O)=O)CC2=CC=CC=C2)=O)=O)CC3=CC=CC=C3)=O)CC4=C[NH]C5=CC=CC=C45
• InChI: 1S/C44H54N8O7/c1-28(54)39(51-40(55)34(46)18-10-11-21-45)43(58)50-37(24-30-15-6-3-7-16-30)44(59)52-22-12-20-38(52)42(57)49-36(23-29-13-4-2-5-14-29)41(56)48-32(27-53)25-31-26-47-35-19-9-8-17-33(31)35/h2-9,12-17,19-20,26-28,32,34,36-39,47,54H,10-11,18,21-25,45-46H2,1H3,(H,48,56)(H,49,57)(H,50,58)(H,51,55)/t28-,32-,34+,36+,37+,38+,39+/m1/s1
• InChIKey: WNFMQQRLCXKKFH-FRAGMDTNSA-N