L-alpha-Aspartyl-L-alpha-aspartyl-L-phenylalanyl-N-methyl-L-phenylalanylglycyl-L-leucyl-L-Methioninamide
[CAS# 104499-97-0]

Identification

• Name: L-alpha-Aspartyl-L-alpha-aspartyl-L-phenylalanyl-N-methyl-L-phenylalanylglycyl-L-leucyl-L-Methioninamide
• Synonyms: (3S)-3-[[(2S)-2-Amino-4-Hydroxy-4-Oxo-Butanoyl]Amino]-4-[[(1S)-2-[[(1S)-1-[[(1S)-1-Carbamoyl-3-Methylsulfanyl-Propyl]Carbamoyl]-3-Methyl-Butyl]-[2-[[(2S)-2-Methylamino-3-Phenyl-Propanoyl]Amino]Acetyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxo-Butanoic Acid; (3S)-3-[[(2S)-2-Amino-4-Hydroxy-1,4-Dioxobutyl]Amino]-4-[[(1S)-2-[[(1S)-1-[[[(1S)-1-Carbamoyl-3-(Methylthio)Propyl]Amino]-Oxomethyl]-3-Methylbutyl]-[2-[[(2S)-2-Methylamino-1-Oxo-3-Phenylpropyl]Amino]-1-Oxoethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxobutanoic Acid; (3S)-3-[[(2S)-2-Amino-4-Hydroxy-4-Keto-Butanoyl]Amino]-4-[[(1S)-1-(Benzyl)-2-[[(1S)-1-[[(1S)-1-Carbamoyl-3-(Methylthio)Propyl]Carbamoyl]-3-Methyl-Butyl]-[2-[[(2S)-2-Methylamino-3-Phenyl-Propanoyl]Amino]Acetyl]Amino]-2-Keto-Ethyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₄₀H₅₆N₈O₁₁S
• Molecular Weight: 856.99
• CAS Registry Number: 104499-97-0
• SMILES: [C@H](C(=O)N)(NC([C@@H](N(C(CNC([C@@H](NC)CC1=CC=CC=C1)=O)=O)C([C@@H](NC([C@@H](NC([C@@H](N)CC(=O)O)=O)CC(=O)O)=O)CC2=CC=CC=C2)=O)CC(C)C)=O)CCSC
• InChI: 1S/C40H56N8O11S/c1-23(2)17-31(39(58)45-27(35(42)54)15-16-60-4)48(32(49)22-44-37(56)28(43-3)18-24-11-7-5-8-12-24)40(59)30(19-25-13-9-6-10-14-25)47-38(57)29(21-34(52)53)46-36(55)26(41)20-33(50)51/h5-14,23,26-31,43H,15-22,41H2,1-4H3,(H2,42,54)(H,44,56)(H,45,58)(H,46,55)(H,47,57)(H,50,51)(H,52,53)/t26-,27-,28-,29-,30-,31-/m0/s1
• InChIKey: BARQESDVRXZFSK-HPMAGDRPSA-N

Properties

• Density: 1.305g/cm³ (Cal.)
• Boiling point: 1212.272°C at 760 mmHg (Cal.)
• Flash point: 686.957°C (Cal.)