N2-acetyl-N6-(3-carboxy-1-oxopropyl)-L-lysylglycyl-L-tryptophyl-L-lysyl-L-alpha-aspartyl-L-Phenylalaninamide cyclic (1-4)-peptide
[CAS# 130582-12-6]

Identification

• Name: N2-acetyl-N6-(3-carboxy-1-oxopropyl)-L-lysylglycyl-L-tryptophyl-L-lysyl-L-alpha-aspartyl-L-Phenylalaninamide cyclic (1-4)-peptide
• Synonyms: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-Acetamido-6-[[(Z)-4-Oxobut-2-Enoyl]Amino]Hexanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-6-Amino-Hexanoyl]Amino]-4-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxo-Butanoic Acid; (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-Acetamido-6-[[(Z)-1,4-Dioxobut-2-Enyl]Amino]-1-Oxohexyl]Amino]-1-Oxoethyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-6-Amino-1-Oxohexyl]Amino]-4-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxobutanoic Acid; (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-Acetamido-6-[[(Z)-4-Ketobut-2-Enoyl]Amino]Hexanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-6-Amino-Hexanoyl]Amino]-4-[[(1S)-2-Amino-1-(Benzyl)-2-Keto-Ethyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₄₄H₅₈N₁₀O₁₁
• Molecular Weight: 903.00
• CAS Registry Number: 130582-12-6
• SMILES: [C@H](NC(=O)CNC(=O)[C@@H](NC(=O)C)CCCCNC(=O)\C=C/C=O)(CC1=C[NH]C2=CC=CC=C12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)CC(=O)O)CCCCN
• InChI: 1S/C44H58N10O11/c1-27(56)50-32(17-8-10-20-47-37(57)18-11-21-55)41(62)49-26-38(58)51-35(23-29-25-48-31-15-6-5-14-30(29)31)43(64)52-33(16-7-9-19-45)42(63)54-36(24-39(59)60)44(65)53-34(40(46)61)22-28-12-3-2-4-13-28/h2-6,11-15,18,21,25,32-36,48H,7-10,16-17,19-20,22-24,26,45H2,1H3,(H2,46,61)(H,47,57)(H,49,62)(H,50,56)(H,51,58)(H,52,64)(H,53,65)(H,54,63)(H,59,60)/b18-11-/t32-,33-,34-,35-,36-/m0/s1
• InChIKey: ZMIFULRIGOBNGJ-ZTDUOXEXSA-N

Properties

• Density: 1.307g/cm³ (Cal.)
• Boiling point: 1442.912°C at 760 mmHg (Cal.)
• Flash point: 826.443°C (Cal.)