Benzylpenicilloyl-Heptapeptide
[CAS# 80976-69-8]

Identification

• Name: Benzylpenicilloyl-Heptapeptide
• Synonyms: (2R)-2-[[2-[[(2S)-4-Amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-Amino-4-Methyl-Pentanoyl]Pyrrolidine-2-Carbonyl]Amino]Propanoyl]Amino]-3-[(2R,4S)-5,5-Dimethyl-2-[[(2-Phenylacetyl)Amino]Methyl]Thiazolidine-4-Carbonyl]Oxy-Propanoyl]Amino]-4-Oxo-Butanoyl]Amino]Acetyl]Amino]-3-Methyl-Butanoic Acid; (2R)-2-[[2-[[(2S)-4-Amino-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-Amino-4-Methyl-1-Oxopentyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-1-Oxopropyl]Amino]-3-[[(2R,4S)-5,5-Dimethyl-2-[[(1-Oxo-2-Phenylethyl)Amino]Methyl]-4-Thiazolidinyl]-Oxomethoxy]-1-Oxopropyl]Amino]-1,4-Dioxobutyl]Amino]-1-Oxoethyl]Amino]-3-Methylbutanoic Acid; (2R)-2-[[2-[[(2S)-4-Amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-Amino-4-Methyl-Pentanoyl]Pyrrolidine-2-Carbonyl]Amino]Propanoyl]Amino]-3-[(2R,4S)-5,5-Dimethyl-2-[[(2-Phenylacetyl)Amino]Methyl]Thiazolidine-4-Carbonyl]Oxy-Propanoyl]Amino]-4-Keto-Butanoyl]Amino]Acetyl]Amino]-3-Methyl-Butyric Acid
• Molecular Formula: C₄₃H₆₆N₁₀O₁₂S
• Molecular Weight: 947.11
• CAS Registry Number: 80976-69-8
• SMILES: [C@@H](C(=O)O)(NC(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@H]1N(CCC1)C([C@@H](N)CC(C)C)=O)=O)C)=O)COC(=O)[C@@H]2N[C@H](SC2(C)C)CNC(=O)CC3=CC=CC=C3)=O)CC(=O)N)=O)=O)C(C)C
• InChI: 1S/C43H66N10O12S/c1-22(2)16-26(44)40(61)53-15-11-14-29(53)39(60)48-24(5)36(57)50-28(38(59)49-27(18-30(45)54)37(58)47-19-32(56)51-34(23(3)4)41(62)63)21-65-42(64)35-43(6,7)66-33(52-35)20-46-31(55)17-25-12-9-8-10-13-25/h8-10,12-13,22-24,26-29,33-35,52H,11,14-21,44H2,1-7H3,(H2,45,54)(H,46,55)(H,47,58)(H,48,60)(H,49,59)(H,50,57)(H,51,56)(H,62,63)/t24-,26-,27-,28-,29-,33+,34+,35-/m0/s1
• InChIKey: AUZOVTCTIDMGEW-LKUWHMJMSA-N

Properties

• Density: 1.275g/cm³ (Cal.)
• Boiling point: 1335.085°C at 760 mmHg (Cal.)
• Flash point: 761.232°C (Cal.)